(2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid

C20H29ClN2O7 — CID 152768591

IUPAC(2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
SMILESCO[C@@H]1[C@H](N(C(=O)O)C(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C20H29ClN2O7/c1-11(2)5-6-13-19(3,30-13)16-15(28-4)12(7-8-20(16)10-29-20)23(18(26)27)17(25)22-14(24)9-21/h5,12-13,15-16H,6-10H2,1-4H3,(H,26,27)(H,22,24,25)/t12-,13-,15-,16-,19+,20+/m1/s1
InChIKeyKNRKZVCKAXJTFK-YCHFRTFMSA-N
MW444.91 g/mol
LogP2.52
Rot. Bonds6

About (2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid

(2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid (PubChem CID 152768591) has the molecular formula C20H29ClN2O7 and a molecular weight of 444.91 g/mol. Its IUPAC name is (2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid.

Molecular Properties

Compound Name(2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
PubChem CID152768591
Molecular FormulaC20H29ClN2O7
Molecular Weight444.91 g/mol
Exact Mass444.17
IUPAC Name(2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
SMILESCO[C@@H]1[C@H](N(C(=O)O)C(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C20H29ClN2O7/c1-11(2)5-6-13-19(3,30-13)16-15(28-4)12(7-8-20(16)10-29-20)23(18(26)27)17(25)22-14(24)9-21/h5,12-13,15-16H,6-10H2,1-4H3,(H,26,27)(H,22,24,25)/t12-,13-,15-,16-,19+,20+/m1/s1
InChIKeyKNRKZVCKAXJTFK-YCHFRTFMSA-N
XLogP2.52
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
The IUPAC name of (2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid (CID 152768591) is (2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid.
What is the SMILES notation for (2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
The canonical SMILES for (2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid is CO[C@@H]1[C@H](N(C(=O)O)C(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
The InChIKey is KNRKZVCKAXJTFK-YCHFRTFMSA-N. The full InChI is InChI=1S/C20H29ClN2O7/c1-11(2)5-6-13-19(3,30-13)16-15(28-4)12(7-8-20(16)10-29-20)23(18(26)27)17(25)22-14(24)9-21/h5,12-13,15-16H,6-10H2,1-4H3,(H,26,27)(H,22,24,25)/t12-,13-,15-,16-,19+,20+/m1/s1.
What are the key properties of (2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
(2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid has a molecular weight of 444.91 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroacetyl)carbamoyl-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid is sourced from PubChem (CID 152768591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).