tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate

C21H31NO3 — CID 85179714

IUPACtert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(C=O)CC1CCCCC1
InChIInChI=1S/C21H31NO3/c1-21(2,3)25-20(24)22(15-18-12-8-5-9-13-18)19(16-23)14-17-10-6-4-7-11-17/h5,8-9,12-13,16-17,19H,4,6-7,10-11,14-15H2,1-3H3
InChIKeyZKVJKHOVABAYTE-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.96
Rot. Bonds6

About tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate

tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate (PubChem CID 85179714) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate
PubChem CID85179714
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(C=O)CC1CCCCC1
InChIInChI=1S/C21H31NO3/c1-21(2,3)25-20(24)22(15-18-12-8-5-9-13-18)19(16-23)14-17-10-6-4-7-11-17/h5,8-9,12-13,16-17,19H,4,6-7,10-11,14-15H2,1-3H3
InChIKeyZKVJKHOVABAYTE-UHFFFAOYSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate (CID 85179714) is tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C(C=O)CC1CCCCC1.
What is the InChIKey of tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate?
The InChIKey is ZKVJKHOVABAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-21(2,3)25-20(24)22(15-18-12-8-5-9-13-18)19(16-23)14-17-10-6-4-7-11-17/h5,8-9,12-13,16-17,19H,4,6-7,10-11,14-15H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate?
tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate has a molecular weight of 345.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(1-cyclohexyl-3-oxopropan-2-yl)carbamate is sourced from PubChem (CID 85179714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).