1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid

C16H27NO2 — CID 115562002

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3CCCC3C2)CCCCCC1
InChIInChI=1S/C16H27NO2/c18-15(19)16(8-3-1-2-4-9-16)12-17-10-13-6-5-7-14(13)11-17/h13-14H,1-12H2,(H,18,19)
InChIKeyUNCFOLVJKGWKFW-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.14
Rot. Bonds3

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid (PubChem CID 115562002) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid
PubChem CID115562002
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3CCCC3C2)CCCCCC1
InChIInChI=1S/C16H27NO2/c18-15(19)16(8-3-1-2-4-9-16)12-17-10-13-6-5-7-14(13)11-17/h13-14H,1-12H2,(H,18,19)
InChIKeyUNCFOLVJKGWKFW-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680044
(3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680045
(3aS,6aR)-2-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680898
(3aS,6aR)-2-(5,5,5-trifluoropentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 121922930
2-(cyclopropylmethyl)hexahydrocyclopenta[c]pyrrole-3a(1H)-carboxylic acid
CID 25220562
(3aR,6aR)-2-propyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 139430125
(3aR,6aR)-2-(2-methylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 139457816
(3aS,6aS)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 51674669
(3aS,6aR)-2-(cyclopropylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 51674671
1-[(2-Cyclopentylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 62270682
2-(2-Cyclopentylpyrrolidin-1-yl)cycloheptane-1-carboxylic acid
CID 63067626
2-(4-Tert-butyl-1-pyrrolidin-1-ylcycloheptyl)acetic acid
CID 65094531

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid (CID 115562002) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid is O=C(O)C1(CN2CC3CCCC3C2)CCCCCC1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid?
The InChIKey is UNCFOLVJKGWKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c18-15(19)16(8-3-1-2-4-9-16)12-17-10-13-6-5-7-14(13)11-17/h13-14H,1-12H2,(H,18,19).
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid has a molecular weight of 265.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115562002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).