tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate

C20H29NO4 — CID 171057016

IUPACtert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(NCC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C20H29NO4/c1-19(2,3)25-18(23)20(12-8-5-9-13-20)21-14-17(22)24-15-16-10-6-4-7-11-16/h4,6-7,10-11,21H,5,8-9,12-15H2,1-3H3
InChIKeyUGLONYMDKSUPCK-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate

tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate (PubChem CID 171057016) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
PubChem CID171057016
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(NCC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C20H29NO4/c1-19(2,3)25-18(23)20(12-8-5-9-13-20)21-14-17(22)24-15-16-10-6-4-7-11-16/h4,6-7,10-11,21H,5,8-9,12-15H2,1-3H3
InChIKeyUGLONYMDKSUPCK-UHFFFAOYSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclopropane-1-carboxylate
CID 177254785
2-[(1-phenylmethoxycarbonylcyclopentyl)amino]acetic acid
CID 70338287
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
methyl 1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexane-1-carboxylate
CID 22080602
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
tert-butyl 3-[1-(phenylmethoxycarbonylamino)cyclopentyl]propanoate
CID 67428133
benzyl 3-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 170985624
ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate
CID 134520739
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
ethyl 1-(2-phenylethylamino)cyclopentane-1-carboxylate
CID 152760490
tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate
CID 91388313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate (CID 171057016) is tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1(NCC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate?
The InChIKey is UGLONYMDKSUPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-19(2,3)25-18(23)20(12-8-5-9-13-20)21-14-17(22)24-15-16-10-6-4-7-11-16/h4,6-7,10-11,21H,5,8-9,12-15H2,1-3H3.
What are the key properties of tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate?
tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate has a molecular weight of 347.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 171057016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).