[4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid

C19H29N3O4 — CID 69286015

IUPAC[4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(N)C(COC(=O)Nc2ccccc2)C1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)22(18(24)25)15-9-10-16(20)13(11-15)12-26-17(23)21-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12,20H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyGYTWFPRLTLTNEA-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.51
Rot. Bonds4

About [4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid

[4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid (PubChem CID 69286015) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is [4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid
PubChem CID69286015
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name[4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(N)C(COC(=O)Nc2ccccc2)C1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)22(18(24)25)15-9-10-16(20)13(11-15)12-26-17(23)21-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12,20H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyGYTWFPRLTLTNEA-UHFFFAOYSA-N
XLogP3.51
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid
CID 69284630
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl N-phenylcarbamate
CID 98115390
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate
CID 11871214
(1,2-dimethylpyrazolidin-3-yl)methyl N-phenylcarbamate
CID 12650344
[(1S,3R)-3-aminocyclopentyl]-tert-butylcarbamic acid
CID 130475601
piperidin-3-ylmethyl N-phenylcarbamate
CID 79336996
(4-methyl-5-oxooxolan-2-yl)methyl N-phenylcarbamate;phenylcarbamic acid
CID 162736902
[(1R,3S)-3-aminocyclohexyl]-tert-butylcarbamic acid
CID 67070328
(5-oxopyrrolidin-3-yl)methyl N-phenylcarbamate
CID 13195045
[(2S,4S)-4-(4-methylphenyl)-6-oxopiperidin-2-yl]methyl N-phenylcarbamate
CID 101157575
(2-methyl-2-methylsulfanylpropyl) N-phenylcarbamate
CID 154538662
[2-(aminomethyl)cyclopentyl]methyl N-(3-methylphenyl)carbamate
CID 79336958

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid (CID 69286015) is [4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1CCC(N)C(COC(=O)Nc2ccccc2)C1.
What is the InChIKey of [4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid?
The InChIKey is GYTWFPRLTLTNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-19(2,3)22(18(24)25)15-9-10-16(20)13(11-15)12-26-17(23)21-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12,20H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of [4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid?
[4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid has a molecular weight of 363.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 69286015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).