(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide

C12H16FN3O — CID 172646365

IUPAC(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
SMILESCN[C@H]1CCN(C(=O)Nc2cccc(F)c2)C1
InChIInChI=1S/C12H16FN3O/c1-14-11-5-6-16(8-11)12(17)15-10-4-2-3-9(13)7-10/h2-4,7,11,14H,5-6,8H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyHZSWXAKSTRIRJK-NSHDSACASA-N
MW237.28 g/mol
LogP1.65
Rot. Bonds2

About (3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide

(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide (PubChem CID 172646365) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is (3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
PubChem CID172646365
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
SMILESCN[C@H]1CCN(C(=O)Nc2cccc(F)c2)C1
InChIInChI=1S/C12H16FN3O/c1-14-11-5-6-16(8-11)12(17)15-10-4-2-3-9(13)7-10/h2-4,7,11,14H,5-6,8H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyHZSWXAKSTRIRJK-NSHDSACASA-N
XLogP1.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(3-fluorophenyl)piperidine-1,4-dicarboxamide
CID 108893994
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
3-amino-N-(3-fluorophenyl)azetidine-1-carboxamide;hydrochloride
CID 139034966
methyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78924438
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide
CID 68939615
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
3-ethoxy-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 47073858
N-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 46366148
4-(2-aminophenyl)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 170456870
N-(3-fluorophenyl)-3-(N-methylanilino)azetidine-1-carboxamide
CID 23140545
3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 72862706

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide (CID 172646365) is (3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide is CN[C@H]1CCN(C(=O)Nc2cccc(F)c2)C1.
What is the InChIKey of (3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide?
The InChIKey is HZSWXAKSTRIRJK-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FN3O/c1-14-11-5-6-16(8-11)12(17)15-10-4-2-3-9(13)7-10/h2-4,7,11,14H,5-6,8H2,1H3,(H,15,17)/t11-/m0/s1.
What are the key properties of (3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide?
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide has a molecular weight of 237.28 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 172646365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).