2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid

C21H31NO4 — CID 103777958

IUPAC2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCN(C(=O)OCc1ccccc1)C1(C(=O)O)CCC(C)(C)CC1C
InChIInChI=1S/C21H31NO4/c1-5-13-22(19(25)26-15-17-9-7-6-8-10-17)21(18(23)24)12-11-20(3,4)14-16(21)2/h6-10,16H,5,11-15H2,1-4H3,(H,23,24)
InChIKeyDXXHSWSACVYYPR-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.70
Rot. Bonds6

About 2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid

2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 103777958) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid
PubChem CID103777958
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCN(C(=O)OCc1ccccc1)C1(C(=O)O)CCC(C)(C)CC1C
InChIInChI=1S/C21H31NO4/c1-5-13-22(19(25)26-15-17-9-7-6-8-10-17)21(18(23)24)12-11-20(3,4)14-16(21)2/h6-10,16H,5,11-15H2,1-4H3,(H,23,24)
InChIKeyDXXHSWSACVYYPR-UHFFFAOYSA-N
XLogP4.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid
CID 103777957
1-cyclopropyl-5-methyl-3-[phenylmethoxycarbonyl(propyl)amino]pyrrolidine-3-carboxylic acid
CID 104866740
3-[ethyl(phenylmethoxycarbonyl)amino]-2-methylthiane-3-carboxylic acid
CID 103739723
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-ethyl-N-propylcarbamate
CID 126656974
2-methyl-3-[phenylmethoxycarbonyl(propan-2-yl)amino]oxolane-3-carboxylic acid
CID 103867682
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
3-[cyclopropyl(phenylmethoxycarbonyl)amino]-5,5-dimethylthiane-3-carboxylic acid
CID 103739811
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl N-(2-amino-2-methylpropanoyl)-N-(2,2,5,5-tetramethylcyclopentyl)carbamate
CID 70447566
3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid
CID 106822762

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid (CID 103777958) is 2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid is CCCN(C(=O)OCc1ccccc1)C1(C(=O)O)CCC(C)(C)CC1C.
What is the InChIKey of 2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is DXXHSWSACVYYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-5-13-22(19(25)26-15-17-9-7-6-8-10-17)21(18(23)24)12-11-20(3,4)14-16(21)2/h6-10,16H,5,11-15H2,1-4H3,(H,23,24).
What are the key properties of 2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid?
2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 361.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-[phenylmethoxycarbonyl(propyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103777958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).