(1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C16H24NO3- — CID 11906164

IUPAC(1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@H]1CCCC[C@H]1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C16H25NO3/c1-9-4-2-3-5-12(9)17-15(18)13-10-6-7-11(8-10)14(13)16(19)20/h9-14H,2-8H2,1H3,(H,17,18)(H,19,20)/p-1/t9-,10+,11-,12+,13+,14-/m0/s1
InChIKeyJJEIOIDRCVNOLC-GLBINXAQSA-M
MW278.37 g/mol
LogP1.09
Rot. Bonds3

About (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11906164) has the molecular formula C16H24NO3- and a molecular weight of 278.37 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11906164
Molecular FormulaC16H24NO3-
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name(1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@H]1CCCC[C@H]1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C16H25NO3/c1-9-4-2-3-5-12(9)17-15(18)13-10-6-7-11(8-10)14(13)16(19)20/h9-14H,2-8H2,1H3,(H,17,18)(H,19,20)/p-1/t9-,10+,11-,12+,13+,14-/m0/s1
InChIKeyJJEIOIDRCVNOLC-GLBINXAQSA-M
XLogP1.09
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

2-methyl-N-(2-methylcyclohexyl)cyclopropane-1-carboxamide
CID 4084655
(1S,6R)-6-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11894940
(1R,2S,3S,4R)-3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724586
4-amino-2-methyl-N-(2-methylcyclohexyl)cyclohexane-1-carboxamide
CID 62781647
(2-methylcyclohexyl)urea
CID 3345444
6-methyl-N-(2-methylcyclohexyl)piperidine-3-carboxamide
CID 24707818
methyl N-(2-methylcyclohexyl)carbamate
CID 58423091
1-N,4-N-bis[(1S,2R)-2-methylcyclohexyl]benzene-1,4-dicarboxamide
CID 124805645
ethyl 2-[(2-methylcyclohexyl)amino]-2-oxoacetate
CID 60895559
N'-[(1R,2S)-2-methylcyclohexyl]oxamide
CID 124605602
2-methyl-1-(2-methylcyclohexyl)guanidine
CID 62359337
(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11894945

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 11906164) is (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JJEIOIDRCVNOLC-GLBINXAQSA-M. The full InChI is InChI=1S/C16H25NO3/c1-9-4-2-3-5-12(9)17-15(18)13-10-6-7-11(8-10)14(13)16(19)20/h9-14H,2-8H2,1H3,(H,17,18)(H,19,20)/p-1/t9-,10+,11-,12+,13+,14-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11906164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).