(3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide

C16H20F2N2O2 — CID 110203651

IUPAC(3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO
InChIInChI=1S/C16H20F2N2O2/c17-12-2-1-10(15(18)5-12)6-20-7-11(9-21)14(8-20)16(22)19-13-3-4-13/h1-2,5,11,13-14,21H,3-4,6-9H2,(H,19,22)/t11-,14+/m0/s1
InChIKeyKYCZSDOJQXPMMA-SMDDNHRTSA-N
MW310.34 g/mol
LogP1.28
Rot. Bonds5

About (3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203651) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203651
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name(3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO
InChIInChI=1S/C16H20F2N2O2/c17-12-2-1-10(15(18)5-12)6-20-7-11(9-21)14(8-20)16(22)19-13-3-4-13/h1-2,5,11,13-14,21H,3-4,6-9H2,(H,19,22)/t11-,14+/m0/s1
InChIKeyKYCZSDOJQXPMMA-SMDDNHRTSA-N
XLogP1.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4246129
1-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 16333760
1-[(4-Chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
CID 110203650
(S)-1-[(p-fluorophenyl)methyl]-4-(hydroxymethyl)-2-pyrrolidinone
CID 42259422
N-cyclohexyl-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109594
(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 46201145
(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 46201146
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
1-[(2-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705252
N-[1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 78149401
(3S,4R)-1-benzyl-4-{[(3,5-difluorobenzyl)amino]carbonyl}tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91923591
5-[(3-Fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one
CID 110201508

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide (CID 110203651) is (3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide is O=C(NC1CC1)[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO.
What is the InChIKey of (3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is KYCZSDOJQXPMMA-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c17-12-2-1-10(15(18)5-12)6-20-7-11(9-21)14(8-20)16(22)19-13-3-4-13/h1-2,5,11,13-14,21H,3-4,6-9H2,(H,19,22)/t11-,14+/m0/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 310.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).