tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate

C23H35NO4 — CID 140644876

IUPACtert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)C1CCC(CCOCc2ccccc2)CC1
InChIInChI=1S/C23H35NO4/c1-23(2,3)28-22(26)24-21(13-15-25)20-11-9-18(10-12-20)14-16-27-17-19-7-5-4-6-8-19/h4-8,15,18,20-21H,9-14,16-17H2,1-3H3,(H,24,26)
InChIKeyZQBMJBRSPFPUPH-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.88
Rot. Bonds9

About tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate

tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate (PubChem CID 140644876) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate
PubChem CID140644876
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Nametert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)C1CCC(CCOCc2ccccc2)CC1
InChIInChI=1S/C23H35NO4/c1-23(2,3)28-22(26)24-21(13-15-25)20-11-9-18(10-12-20)14-16-27-17-19-7-5-4-6-8-19/h4-8,15,18,20-21H,9-14,16-17H2,1-3H3,(H,24,26)
InChIKeyZQBMJBRSPFPUPH-UHFFFAOYSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexyl]butanoic acid
CID 141409750
tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate
CID 22882496
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
tert-butyl N-[(2R,3R)-2-(2-phenylmethoxyethyl)oxolan-3-yl]carbamate;ethane
CID 143391209
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate
CID 86752104
tert-butyl N-[1-cyclopropyl-2-(2-phenylpropylamino)ethyl]carbamate
CID 107095366
benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate
CID 58351873
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate (CID 140644876) is tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate is CC(C)(C)OC(=O)NC(CC=O)C1CCC(CCOCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate?
The InChIKey is ZQBMJBRSPFPUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c1-23(2,3)28-22(26)24-21(13-15-25)20-11-9-18(10-12-20)14-16-27-17-19-7-5-4-6-8-19/h4-8,15,18,20-21H,9-14,16-17H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate?
tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate has a molecular weight of 389.54 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate is sourced from PubChem (CID 140644876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).