(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone

C11H13FN2OS — CID 107027839

IUPAC(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
SMILESNC1CCN(C(=O)c2ccc(F)c(S)c2)C1
InChIInChI=1S/C11H13FN2OS/c12-9-2-1-7(5-10(9)16)11(15)14-4-3-8(13)6-14/h1-2,5,8,16H,3-4,6,13H2
InChIKeyKKQCDPHPGFIXPC-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.29
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone

(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone (PubChem CID 107027839) has the molecular formula C11H13FN2OS and a molecular weight of 240.30 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
PubChem CID107027839
Molecular FormulaC11H13FN2OS
Molecular Weight240.30 g/mol
Exact Mass240.07
IUPAC Name(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
SMILESNC1CCN(C(=O)c2ccc(F)c(S)c2)C1
InChIInChI=1S/C11H13FN2OS/c12-9-2-1-7(5-10(9)16)11(15)14-4-3-8(13)6-14/h1-2,5,8,16H,3-4,6,13H2
InChIKeyKKQCDPHPGFIXPC-UHFFFAOYSA-N
XLogP1.29
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119934528
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate
CID 107034377
[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119934365
(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031820
(4-fluoro-3-sulfanylphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 107037232
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-chlorophenyl)phenyl]methanone
CID 175436371
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone (CID 107027839) is (3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone is NC1CCN(C(=O)c2ccc(F)c(S)c2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone?
The InChIKey is KKQCDPHPGFIXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2OS/c12-9-2-1-7(5-10(9)16)11(15)14-4-3-8(13)6-14/h1-2,5,8,16H,3-4,6,13H2.
What are the key properties of (3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone?
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone has a molecular weight of 240.30 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone is sourced from PubChem (CID 107027839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).