cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C14H25NO3 — CID 114092372

IUPACcis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)N(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H25NO3/c1-5-14(2,3)15(4)12(16)10-8-6-7-9-11(10)13(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyLRDFDFSOVAUZFB-MNOVXSKESA-N
MW255.36 g/mol
LogP2.52
Rot. Bonds4

About cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 114092372) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID114092372
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namecis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)N(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H25NO3/c1-5-14(2,3)15(4)12(16)10-8-6-7-9-11(10)13(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyLRDFDFSOVAUZFB-MNOVXSKESA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102945287
5-amino-N,2-dimethyl-N-(2-methylbutan-2-yl)cyclohexane-1-carboxamide
CID 63961904
2-[cyclohexyl(ethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 16792487
cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 847386
2-methyl-1-[methyl(2-methylbutan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79383054
(1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962724
2-[cyclohexyl(methyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977670
2-(2-methylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43529282
2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55011705
2-[di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
2-(2,3,3-trimethylbutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262826
2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 79490717

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 114092372) is cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CCC(C)(C)N(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LRDFDFSOVAUZFB-MNOVXSKESA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-14(2,3)15(4)12(16)10-8-6-7-9-11(10)13(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114092372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).