(2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

C13H17FN2O3 — CID 125150529

IUPAC(2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2)cc1F
InChIInChI=1S/C13H17FN2O3/c1-19-12-3-2-8(4-10(12)14)6-16-13(18)11-5-9(17)7-15-11/h2-4,9,11,15,17H,5-7H2,1H3,(H,16,18)/t9-,11-/m0/s1
InChIKeyDVKSJBRFVCYQRU-ONGXEEELSA-N
MW268.29 g/mol
LogP0.17
Rot. Bonds4

About (2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 125150529) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID125150529
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name(2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2)cc1F
InChIInChI=1S/C13H17FN2O3/c1-19-12-3-2-8(4-10(12)14)6-16-13(18)11-5-9(17)7-15-11/h2-4,9,11,15,17H,5-7H2,1H3,(H,16,18)/t9-,11-/m0/s1
InChIKeyDVKSJBRFVCYQRU-ONGXEEELSA-N
XLogP0.17
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-4-hydroxy-N-[(3-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124688746
(2R,4R)-N-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124587754
4-hydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 119691568
4-hydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119691567
(2R,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 28943713
(2R,4S)-4-hydroxy-N-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138978
(2R,4R)-4-hydroxy-N-[[4-(2-methoxyphenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 124685831
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532
N-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 82133842
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
4-hydroxy-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 43120719
(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 121231100

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 125150529) is (2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is COc1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2)cc1F.
What is the InChIKey of (2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is DVKSJBRFVCYQRU-ONGXEEELSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-19-12-3-2-8(4-10(12)14)6-16-13(18)11-5-9(17)7-15-11/h2-4,9,11,15,17H,5-7H2,1H3,(H,16,18)/t9-,11-/m0/s1.
What are the key properties of (2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 268.29 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 125150529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).