(3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide

C17H23FN2O3 — CID 110203656

IUPAC(3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(CN2C[C@@H](CO)[C@H](C(=O)NC3CC3)C2)ccc1F
InChIInChI=1S/C17H23FN2O3/c1-23-16-6-11(2-5-15(16)18)7-20-8-12(10-21)14(9-20)17(22)19-13-3-4-13/h2,5-6,12-14,21H,3-4,7-10H2,1H3,(H,19,22)/t12-,14+/m0/s1
InChIKeyNDOQBGLEIMKXGB-GXTWGEPZSA-N
MW322.38 g/mol
LogP1.15
Rot. Bonds6

About (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203656) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203656
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name(3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(CN2C[C@@H](CO)[C@H](C(=O)NC3CC3)C2)ccc1F
InChIInChI=1S/C17H23FN2O3/c1-23-16-6-11(2-5-15(16)18)7-20-8-12(10-21)14(9-20)17(22)19-13-3-4-13/h2,5-6,12-14,21H,3-4,7-10H2,1H3,(H,19,22)/t12-,14+/m0/s1
InChIKeyNDOQBGLEIMKXGB-GXTWGEPZSA-N
XLogP1.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

cis-(1R,2S)-2-amino-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 124687769
4-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 156603284
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
N-[(3S,4S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
CID 164633017
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 55958260
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
N-cyclopropyl-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 42866517
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]acetamide
CID 171334193
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methoxyphenyl)urea
CID 87008877
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953807

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide (CID 110203656) is (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide is COc1cc(CN2C[C@@H](CO)[C@H](C(=O)NC3CC3)C2)ccc1F.
What is the InChIKey of (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is NDOQBGLEIMKXGB-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-23-16-6-11(2-5-15(16)18)7-20-8-12(10-21)14(9-20)17(22)19-13-3-4-13/h2,5-6,12-14,21H,3-4,7-10H2,1H3,(H,19,22)/t12-,14+/m0/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 322.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).