tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate

C24H31NO4 — CID 91388313

IUPACtert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc[nH]c1C1(CC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C24H31NO4/c1-23(2,3)29-22(27)19-12-15-25-21(19)24(13-8-5-9-14-24)16-20(26)28-17-18-10-6-4-7-11-18/h4,6-7,10-12,15,25H,5,8-9,13-14,16-17H2,1-3H3
InChIKeyAMNOVDZDVSZVPQ-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate

tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate (PubChem CID 91388313) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate
PubChem CID91388313
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc[nH]c1C1(CC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C24H31NO4/c1-23(2,3)29-22(27)19-12-15-25-21(19)24(13-8-5-9-14-24)16-20(26)28-17-18-10-6-4-7-11-18/h4,6-7,10-12,15,25H,5,8-9,13-14,16-17H2,1-3H3
InChIKeyAMNOVDZDVSZVPQ-UHFFFAOYSA-N
XLogP5.31
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]-1H-pyrrole-3-carboxylate
CID 90806243
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
CID 171057016
benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate
CID 123352150
2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]pentanoic acid
CID 54157671
tert-butyl 3-[1-(phenylmethoxycarbonylamino)cyclopentyl]propanoate
CID 67428133
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479
4-(2-oxo-2-phenylmethoxyethyl)piperidine-4-carboxylic acid
CID 174550650
cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 139176912
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl 2-fluoro-1H-pyrrole-3-carboxylate
CID 132545837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate (CID 91388313) is tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate is CC(C)(C)OC(=O)c1cc[nH]c1C1(CC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AMNOVDZDVSZVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-23(2,3)29-22(27)19-12-15-25-21(19)24(13-8-5-9-14-24)16-20(26)28-17-18-10-6-4-7-11-18/h4,6-7,10-12,15,25H,5,8-9,13-14,16-17H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate?
tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 91388313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).