3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone

C14H17ClN2O — CID 115558668

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone
SMILESNc1cc(Cl)ccc1C(=O)N1CC2CCCC2C1
InChIInChI=1S/C14H17ClN2O/c15-11-4-5-12(13(16)6-11)14(18)17-7-9-2-1-3-10(9)8-17/h4-6,9-10H,1-3,7-8,16H2
InChIKeyJZWOWQAVTKYNHH-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.79
Rot. Bonds1

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone (PubChem CID 115558668) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone
PubChem CID115558668
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone
SMILESNc1cc(Cl)ccc1C(=O)N1CC2CCCC2C1
InChIInChI=1S/C14H17ClN2O/c15-11-4-5-12(13(16)6-11)14(18)17-7-9-2-1-3-10(9)8-17/h4-6,9-10H,1-3,7-8,16H2
InChIKeyJZWOWQAVTKYNHH-UHFFFAOYSA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-chlorophenyl)-(4-aminopiperidin-1-yl)methanone
CID 110464956
(2-amino-4-chlorophenyl)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 28690156
(2-amino-4-chlorophenyl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 28690158
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,4-dihydroxyphenyl)methanone
CID 103750365
(2-amino-4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170144
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline
CID 115558894
1-(2-amino-4-chlorophenyl)-2-cyclobutylethanone
CID 65458104
(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 86645327
4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one
CID 65360971
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
(2-amino-4-chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 16773852
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone (CID 115558668) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone is Nc1cc(Cl)ccc1C(=O)N1CC2CCCC2C1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone?
The InChIKey is JZWOWQAVTKYNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-11-4-5-12(13(16)6-11)14(18)17-7-9-2-1-3-10(9)8-17/h4-6,9-10H,1-3,7-8,16H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone has a molecular weight of 264.76 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone is sourced from PubChem (CID 115558668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).