methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate

C17H24N2O4 — CID 117272482

IUPACmethyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H24N2O4/c1-22-15(20)17(18)9-5-8-14(10-17)11-19-16(21)23-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,18H2,1H3,(H,19,21)
InChIKeyQNLOFZRDPVYILJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.97
Rot. Bonds5

About methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate

methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate (PubChem CID 117272482) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
PubChem CID117272482
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H24N2O4/c1-22-15(20)17(18)9-5-8-14(10-17)11-19-16(21)23-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,18H2,1H3,(H,19,21)
InChIKeyQNLOFZRDPVYILJ-UHFFFAOYSA-N
XLogP1.97
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-(thian-3-ylmethyl)carbamate
CID 130813410
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557
2-phenylethyl N-(cyclopentylmethyl)carbamate
CID 57081280
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
benzyl N-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]carbamate
CID 171936884
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate (CID 117272482) is methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(CNC(=O)OCc2ccccc2)C1.
What is the InChIKey of methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The InChIKey is QNLOFZRDPVYILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-22-15(20)17(18)9-5-8-14(10-17)11-19-16(21)23-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,18H2,1H3,(H,19,21).
What are the key properties of methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 117272482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).