5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium

C43H59BrCl3N3O14U2-2 — CID 158592905

IUPAC5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium
SMILESC=C[C-]=O.CN1CC[C@@H](Cl)[C@@H]1CO.COC(=O)c1ccc(CBr)o1.COC(=O)c1ccc(COC[C@H]2[C@H](Cl)CCN2C)o1.O=C(O)c1ccc(COC[C@H]2[C@H](Cl)CCN2CC[CH-]O)o1.[U].[U]
InChIInChI=1S/C14H19ClNO5.C13H18ClNO4.C7H7BrO3.C6H12ClNO.C3H3O.2U/c15-11-4-6-16(5-1-7-17)12(11)9-20-8-10-2-3-13(21-10)14(18)19;1-15-6-5-10(14)11(15)8-18-7-9-3-4-12(19-9)13(16)17-2;1-10-7(9)6-3-2-5(4-8)11-6;1-8-3-2-5(7)6(8)4-9;1-2-3-4;;/h2-3,7,11-12,17H,1,4-6,8-9H2,(H,18,19);3-4,10-11H,5-8H2,1-2H3;2-3H,4H2,1H3;5-6,9H,2-4H2,1H3;2H,1H2;;/q-1;;;;-1;;/t11-,12+;10-,11+;;5-,6+;;;/m11.1.../s1
InChIKeyKOGLQZBTHVSSMW-IYLANTGHSA-N
MW1504.27 g/mol
LogP6.53
Rot. Bonds17

About 5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium

5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium (PubChem CID 158592905) has the molecular formula C43H59BrCl3N3O14U2-2 and a molecular weight of 1504.27 g/mol. Its IUPAC name is 5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium.

Molecular Properties

Compound Name5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium
PubChem CID158592905
Molecular FormulaC43H59BrCl3N3O14U2-2
Molecular Weight1504.27 g/mol
Exact Mass1501.33
IUPAC Name5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium
SMILESC=C[C-]=O.CN1CC[C@@H](Cl)[C@@H]1CO.COC(=O)c1ccc(CBr)o1.COC(=O)c1ccc(COC[C@H]2[C@H](Cl)CCN2C)o1.O=C(O)c1ccc(COC[C@H]2[C@H](Cl)CCN2CC[CH-]O)o1.[U].[U]
InChIInChI=1S/C14H19ClNO5.C13H18ClNO4.C7H7BrO3.C6H12ClNO.C3H3O.2U/c15-11-4-6-16(5-1-7-17)12(11)9-20-8-10-2-3-13(21-10)14(18)19;1-15-6-5-10(14)11(15)8-18-7-9-3-4-12(19-9)13(16)17-2;1-10-7(9)6-3-2-5(4-8)11-6;1-8-3-2-5(7)6(8)4-9;1-2-3-4;;/h2-3,7,11-12,17H,1,4-6,8-9H2,(H,18,19);3-4,10-11H,5-8H2,1-2H3;2-3H,4H2,1H3;5-6,9H,2-4H2,1H3;2H,1H2;;/q-1;;;;-1;;/t11-,12+;10-,11+;;5-,6+;;;/m11.1.../s1
InChIKeyKOGLQZBTHVSSMW-IYLANTGHSA-N
XLogP6.53
TPSA215.03 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.27
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium?
The IUPAC name of 5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium (CID 158592905) is 5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium.
What is the SMILES notation for 5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium?
The canonical SMILES for 5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium is C=C[C-]=O.CN1CC[C@@H](Cl)[C@@H]1CO.COC(=O)c1ccc(CBr)o1.COC(=O)c1ccc(COC[C@H]2[C@H](Cl)CCN2C)o1.O=C(O)c1ccc(COC[C@H]2[C@H](Cl)CCN2CC[CH-]O)o1.[U].[U].
What is the InChIKey of 5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium?
The InChIKey is KOGLQZBTHVSSMW-IYLANTGHSA-N. The full InChI is InChI=1S/C14H19ClNO5.C13H18ClNO4.C7H7BrO3.C6H12ClNO.C3H3O.2U/c15-11-4-6-16(5-1-7-17)12(11)9-20-8-10-2-3-13(21-10)14(18)19;1-15-6-5-10(14)11(15)8-18-7-9-3-4-12(19-9)13(16)17-2;1-10-7(9)6-3-2-5(4-8)11-6;1-8-3-2-5(7)6(8)4-9;1-2-3-4;;/h2-3,7,11-12,17H,1,4-6,8-9H2,(H,18,19);3-4,10-11H,5-8H2,1-2H3;2-3H,4H2,1H3;5-6,9H,2-4H2,1H3;2H,1H2;;/q-1;;;;-1;;/t11-,12+;10-,11+;;5-,6+;;;/m11.1.../s1.
What are the key properties of 5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium?
5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium has a molecular weight of 1504.27 g/mol, XLogP of 6.53, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid;[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methanol;methyl 5-(bromomethyl)furan-2-carboxylate;methyl 5-[[(2S,3R)-3-chloro-1-methylpyrrolidin-2-yl]methoxymethyl]furan-2-carboxylate;prop-2-en-1-one;uranium is sourced from PubChem (CID 158592905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).