cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid

C14H23NO3 — CID 114092184

IUPACcis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CCCCC1
InChIInChI=1S/C14H23NO3/c1-13(2)9(10(13)12(17)18)11(16)15-14(3)7-5-4-6-8-14/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyKBROMFPITWETFQ-ZJUUUORDSA-N
MW253.34 g/mol
LogP2.18
Rot. Bonds3

About cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 114092184) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID114092184
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CCCCC1
InChIInChI=1S/C14H23NO3/c1-13(2)9(10(13)12(17)18)11(16)15-14(3)7-5-4-6-8-14/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyKBROMFPITWETFQ-ZJUUUORDSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-Dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64834835
2,2-Dimethyl-3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64835405
2,2-Dimethyl-3-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64835406
cis-(1R,3S)-2,2-dimethyl-3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 105634918
cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 105634921
cis-(1R,3S)-2,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 105635148
2,2-Dimethyl-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 114158389
cis-(1R,3S)-2,2-dimethyl-3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 114158394
(1R,2S)-2-{[(1-ethynylcyclohexyl)amino]carbonyl}cyclopropanecarboxylic acid
CID 11877924
trans-2-(4-Methyl-cyclohexylcarbamoyl)-cyclopropane carboxylic acid
CID 18436993
5-Oxo-5-[(1-propan-2-ylcyclohexyl)amino]pentanoic acid
CID 58443489
(2S)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 58817761

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 114092184) is cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid is CC1(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CCCCC1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KBROMFPITWETFQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H23NO3/c1-13(2)9(10(13)12(17)18)11(16)15-14(3)7-5-4-6-8-14/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114092184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).