trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid

C14H21NO3 — CID 97161395

IUPACtrans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCCCC[C@H]1C(=O)O)C1CC=CC1
InChIInChI=1S/C14H21NO3/c16-13(10-6-4-5-7-10)15-12-9-3-1-2-8-11(12)14(17)18/h4-5,10-12H,1-3,6-9H2,(H,15,16)(H,17,18)/t11-,12-/m1/s1
InChIKeyNYOMINXJETUVGC-VXGBXAGGSA-N
MW251.33 g/mol
LogP2.10
Rot. Bonds3

About trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid

trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid (PubChem CID 97161395) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid
PubChem CID97161395
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametrans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCCCC[C@H]1C(=O)O)C1CC=CC1
InChIInChI=1S/C14H21NO3/c16-13(10-6-4-5-7-10)15-12-9-3-1-2-8-11(12)14(17)18/h4-5,10-12H,1-3,6-9H2,(H,15,16)(H,17,18)/t11-,12-/m1/s1
InChIKeyNYOMINXJETUVGC-VXGBXAGGSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentanecarbonylamino)cyclopentane-1-carboxylic acid
CID 64814347
N-[(1R,2R)-2-hydroxycyclohexyl]cyclopent-3-ene-1-carboxamide
CID 104927999
trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124780718
(1S)-N-[(1S,2R)-2-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
CID 100842555
2-(pyrrolidine-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 64817965
(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11894945
2-[(2-methylpiperidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 106740331
N-(2-methylpiperidin-3-yl)cyclopent-3-ene-1-carboxamide
CID 114694966
2-[(2-methylcyclopentanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 107175594
N-[2-(cyclooctanecarbonylamino)cyclohexyl]cyclooctanecarboxamide
CID 171722262
2-[(2-aminocyclohexanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 64851846
2-(azepane-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 64816878

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid (CID 97161395) is trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid is O=C(N[C@@H]1CCCCC[C@H]1C(=O)O)C1CC=CC1.
What is the InChIKey of trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid?
The InChIKey is NYOMINXJETUVGC-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H21NO3/c16-13(10-6-4-5-7-10)15-12-9-3-1-2-8-11(12)14(17)18/h4-5,10-12H,1-3,6-9H2,(H,15,16)(H,17,18)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid?
trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 97161395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).