2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid

C17H21NO3 — CID 66394350

IUPAC2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCCCC1C(=O)O)C1Cc2ccccc21
InChIInChI=1S/C17H21NO3/c19-16(15-9-11-5-1-3-7-13(11)15)18-10-12-6-2-4-8-14(12)17(20)21/h1,3,5,7,12,14-15H,2,4,6,8-10H2,(H,18,19)(H,20,21)
InChIKeyKVPHOTSEVJAYLK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.33
Rot. Bonds4

About 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid

2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 66394350) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID66394350
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCCCC1C(=O)O)C1Cc2ccccc21
InChIInChI=1S/C17H21NO3/c19-16(15-9-11-5-1-3-7-13(11)15)18-10-12-6-2-4-8-14(12)17(20)21/h1,3,5,7,12,14-15H,2,4,6,8-10H2,(H,18,19)(H,20,21)
InChIKeyKVPHOTSEVJAYLK-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[(2-hydroxycyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394395
N-[(2-bromocyclopentyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113275363
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
N-[(4-hydroxycyclohexyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106122427
trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108781407
N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394762
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 66408469

Frequently Asked Questions

What is the IUPAC name of 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid (CID 66394350) is 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCCCC1C(=O)O)C1Cc2ccccc21.
What is the InChIKey of 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KVPHOTSEVJAYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(15-9-11-5-1-3-7-13(11)15)18-10-12-6-2-4-8-14(12)17(20)21/h1,3,5,7,12,14-15H,2,4,6,8-10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66394350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).