(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H25NO3 — CID 120683762

IUPAC(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCCCCC1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H25NO3/c18-14(12-6-3-1-2-4-7-12)17-10-13-8-5-9-16(13,11-17)15(19)20/h12-13H,1-11H2,(H,19,20)/t13-,16+/m0/s1
InChIKeyKQVLDFMYEHLPHT-XJKSGUPXSA-N
MW279.38 g/mol
LogP2.67
Rot. Bonds2

About (3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683762) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683762
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCCCCC1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H25NO3/c18-14(12-6-3-1-2-4-7-12)17-10-13-8-5-9-16(13,11-17)15(19)20/h12-13H,1-11H2,(H,19,20)/t13-,16+/m0/s1
InChIKeyKQVLDFMYEHLPHT-XJKSGUPXSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-2-(oxane-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683031
(3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683921
(3aS,6aR)-2-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681943
(3aS,6aR)-2-(1-benzoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682365
[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-cyclohexylmethanone
CID 156753896
(3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122155779
(3aS,6aR)-2-(1-methylcyclopentanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682511
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aS,6aR)-2-(1-propylsulfonylpiperidine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683356
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
(3aS,6aR)-2-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683762) is (3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(C1CCCCCC1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KQVLDFMYEHLPHT-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H25NO3/c18-14(12-6-3-1-2-4-7-12)17-10-13-8-5-9-16(13,11-17)15(19)20/h12-13H,1-11H2,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).