(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

C19H26ClFN2O7 — CID 69064329

IUPAC(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESFc1cccc(Cl)c1CN([C@H]1CCNC1)[C@H]1CCOC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C15H20ClFN2O.C4H6O6/c16-14-2-1-3-15(17)13(14)9-19(11-4-6-18-8-11)12-5-7-20-10-12;5-1(3(7)8)2(6)4(9)10/h1-3,11-12,18H,4-10H2;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12-;1-,2-/m01/s1
InChIKeyBJWVPZIVOACIBX-KDQDBXKFSA-N
MW448.88 g/mol
LogP0.31
Rot. Bonds7

About (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 69064329) has the molecular formula C19H26ClFN2O7 and a molecular weight of 448.88 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID69064329
Molecular FormulaC19H26ClFN2O7
Molecular Weight448.88 g/mol
Exact Mass448.14
IUPAC Name(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESFc1cccc(Cl)c1CN([C@H]1CCNC1)[C@H]1CCOC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C15H20ClFN2O.C4H6O6/c16-14-2-1-3-15(17)13(14)9-19(11-4-6-18-8-11)12-5-7-20-10-12;5-1(3(7)8)2(6)4(9)10/h1-3,11-12,18H,4-10H2;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12-;1-,2-/m01/s1
InChIKeyBJWVPZIVOACIBX-KDQDBXKFSA-N
XLogP0.31
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69062092
1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid
CID 69060498
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
CID 69068332
2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
CID 69068331
N-cyclopropyl-N-[(2,6-difluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966582
N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclopropylpyrrolidin-3-amine
CID 120842332
2-(2-chloro-6-fluorophenyl)-N-methyl-N-piperidin-4-ylacetamide
CID 43602048
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 69068779
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119682901
2-[(2-chloro-6-fluorophenyl)methyl-piperidin-4-ylamino]acetamide
CID 60801937
(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69063709
2-(2-chloro-6-fluorophenyl)-N-pyrrolidin-3-ylacetamide
CID 55068411

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 69064329) is (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is Fc1cccc(Cl)c1CN([C@H]1CCNC1)[C@H]1CCOC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is BJWVPZIVOACIBX-KDQDBXKFSA-N. The full InChI is InChI=1S/C15H20ClFN2O.C4H6O6/c16-14-2-1-3-15(17)13(14)9-19(11-4-6-18-8-11)12-5-7-20-10-12;5-1(3(7)8)2(6)4(9)10/h1-3,11-12,18H,4-10H2;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12-;1-,2-/m01/s1.
What are the key properties of (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 448.88 g/mol, XLogP of 0.31, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69064329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).