1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid

C18H25NO4 — CID 103663689

IUPAC1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(NC(=O)OCc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C18H25NO4/c1-2-6-14-9-11-18(12-10-14,16(20)21)19-17(22)23-13-15-7-4-3-5-8-15/h3-5,7-8,14H,2,6,9-13H2,1H3,(H,19,22)(H,20,21)
InChIKeySYGHBKWRHPXSHO-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.73
Rot. Bonds6

About 1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid

1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid (PubChem CID 103663689) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
PubChem CID103663689
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(NC(=O)OCc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C18H25NO4/c1-2-6-14-9-11-18(12-10-14,16(20)21)19-17(22)23-13-15-7-4-3-5-8-15/h3-5,7-8,14H,2,6,9-13H2,1H3,(H,19,22)(H,20,21)
InChIKeySYGHBKWRHPXSHO-UHFFFAOYSA-N
XLogP3.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
1-(2-methoxyanilino)-4-propylcyclohexane-1-carboxylic acid
CID 60994309
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 103670874
1-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclopropane-1-carboxylic acid
CID 169041659
1-(benzylamino)-4-propylcycloheptane-1-carboxamide
CID 65088717
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484

Frequently Asked Questions

What is the IUPAC name of 1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid (CID 103663689) is 1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(NC(=O)OCc2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is SYGHBKWRHPXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-6-14-9-11-18(12-10-14,16(20)21)19-17(22)23-13-15-7-4-3-5-8-15/h3-5,7-8,14H,2,6,9-13H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid?
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 103663689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).