3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H25NO3 — CID 106826315

IUPAC3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C(=O)NC2C3CCC(C3)C2C(=O)O)CCCCC1
InChIInChI=1S/C16H25NO3/c1-16(7-3-2-4-8-16)15(20)17-13-11-6-5-10(9-11)12(13)14(18)19/h10-13H,2-9H2,1H3,(H,17,20)(H,18,19)
InChIKeyLHHMANDTRVLDSY-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.57
Rot. Bonds3

About 3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 106826315) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID106826315
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C(=O)NC2C3CCC(C3)C2C(=O)O)CCCCC1
InChIInChI=1S/C16H25NO3/c1-16(7-3-2-4-8-16)15(20)17-13-11-6-5-10(9-11)12(13)14(18)19/h10-13H,2-9H2,1H3,(H,17,20)(H,18,19)
InChIKeyLHHMANDTRVLDSY-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,3R,4S)-3-(((tert-butoxy)carbonyl)amino)bicyclo(2.2.1)heptane-2-carboxylic acid
CID 44141827
rac-(1S,2R,3S,4R)-3-(((tert-butoxy)carbonyl)amino)bicyclo(2.2.1)heptane-2-carboxylic acid
CID 39345393
N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 71847161
(1R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 166440682
3-(Trifluoroacetamido)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64378494
3-(3,3,3-Trifluoropropanoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64378502
3-[[4-(Trifluoromethyl)cyclohexyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 65069510
3-[[3-(Trifluoromethyl)cyclohexyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 65069945
3-(4,4,4-Trifluorobutanoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 65710486
3-[(2-Amino-3,3,3-trifluoro-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79811919
3-(2-Fluoroethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 80695606
3-(3-Fluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 81114598

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 106826315) is 3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1(C(=O)NC2C3CCC(C3)C2C(=O)O)CCCCC1.
What is the InChIKey of 3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LHHMANDTRVLDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(7-3-2-4-8-16)15(20)17-13-11-6-5-10(9-11)12(13)14(18)19/h10-13H,2-9H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 106826315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).