4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C19H27NO4 — CID 139267795

IUPAC4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(CC1CCC(C(=O)O)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-14(2)20(12-15-8-10-17(11-9-15)18(21)22)19(23)24-13-16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3,(H,21,22)
InChIKeyYYULWWXBCVUPGQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.92
Rot. Bonds6

About 4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 139267795) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID139267795
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(CC1CCC(C(=O)O)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-14(2)20(12-15-8-10-17(11-9-15)18(21)22)19(23)24-13-16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3,(H,21,22)
InChIKeyYYULWWXBCVUPGQ-UHFFFAOYSA-N
XLogP3.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 138986512
benzyl N-propan-2-yl-N-[[(3R)-pyrrolidin-3-yl]methyl]carbamate
CID 96555674
benzyl N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96555678
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96554022
benzyl N-[[1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566579
benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553911
benzyl N-[[(3S)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553985
2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566911
benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 71301854
benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566627
benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 96554050

Frequently Asked Questions

What is the IUPAC name of 4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 139267795) is 4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is CC(C)N(CC1CCC(C(=O)O)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of 4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YYULWWXBCVUPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(2)20(12-15-8-10-17(11-9-15)18(21)22)19(23)24-13-16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3,(H,21,22).
What are the key properties of 4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139267795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).