cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H21NO4 — CID 114093239

IUPACcis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C13H21NO4/c1-13(2)9(10(13)12(17)18)11(16)14-7-5-3-4-6-8(7)15/h7-10,15H,3-6H2,1-2H3,(H,14,16)(H,17,18)/t7-,8-,9-,10+/m1/s1
InChIKeyDCEJPNWVLAITJR-KYXWUPHJSA-N
MW255.31 g/mol
LogP0.76
Rot. Bonds3

About cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114093239) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114093239
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namecis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C13H21NO4/c1-13(2)9(10(13)12(17)18)11(16)14-7-5-3-4-6-8(7)15/h7-10,15H,3-6H2,1-2H3,(H,14,16)(H,17,18)/t7-,8-,9-,10+/m1/s1
InChIKeyDCEJPNWVLAITJR-KYXWUPHJSA-N
XLogP0.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834681
3-(cyclohexylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834981
cis-(1R,3S)-3-(cyclooctylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091608
N-(2-hydroxycyclohexyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 103855439
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835591
3-[(2,2-dimethylcyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 79862092
3-(cyclopentyloxycarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 83229822
N-(2-hydroxycycloheptyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107180446
N-[(1S,2S)-2-hydroxycyclooctyl]cyclopropanecarboxamide
CID 146041512
5-[(2-hydroxycyclohexyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688444
3-[(2-hydroxycyclohexyl)-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102631700
N-[(1R,2R)-2-hydroxycyclohexyl]-1-methylcyclopentane-1-carboxamide
CID 104927764

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114093239) is cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O.
What is the InChIKey of cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DCEJPNWVLAITJR-KYXWUPHJSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2)9(10(13)12(17)18)11(16)14-7-5-3-4-6-8(7)15/h7-10,15H,3-6H2,1-2H3,(H,14,16)(H,17,18)/t7-,8-,9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114093239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).