2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid

C17H23NO4 — CID 103670874

IUPAC2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESCCC1CCCCC1(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-2-14-10-6-7-11-17(14,15(19)20)18-16(21)22-12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H,18,21)(H,19,20)
InChIKeyOFKKPTFIRKIBFI-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.34
Rot. Bonds5

About 2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid

2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 103670874) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
PubChem CID103670874
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESCCC1CCCCC1(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-2-14-10-6-7-11-17(14,15(19)20)18-16(21)22-12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H,18,21)(H,19,20)
InChIKeyOFKKPTFIRKIBFI-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
benzyl N-[1-(propoxymethyl)cyclopentyl]carbamate
CID 11580159
1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 130546064
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
benzyl N-[(1S,8R)-2-tricyclo[6.2.1.02,7]undecanyl]carbamate
CID 167144822
[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
CID 122514592
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid (CID 103670874) is 2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid is CCC1CCCCC1(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is OFKKPTFIRKIBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-14-10-6-7-11-17(14,15(19)20)18-16(21)22-12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103670874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).