tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate

C23H28ClNO3 — CID 171066087

IUPACtert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccccc2)c(Cl)c1)C1CC(CO)C1
InChIInChI=1S/C23H28ClNO3/c1-23(2,3)28-22(27)25(19-11-17(12-19)15-26)14-16-9-10-20(21(24)13-16)18-7-5-4-6-8-18/h4-10,13,17,19,26H,11-12,14-15H2,1-3H3
InChIKeyCNDBRTQIHHTTFH-UHFFFAOYSA-N
MW401.93 g/mol
LogP5.51
Rot. Bonds5

About tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate

tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate (PubChem CID 171066087) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate
PubChem CID171066087
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Nametert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccccc2)c(Cl)c1)C1CC(CO)C1
InChIInChI=1S/C23H28ClNO3/c1-23(2,3)28-22(27)25(19-11-17(12-19)15-26)14-16-9-10-20(21(24)13-16)18-7-5-4-6-8-18/h4-10,13,17,19,26H,11-12,14-15H2,1-3H3
InChIKeyCNDBRTQIHHTTFH-UHFFFAOYSA-N
XLogP5.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.93
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate (CID 171066087) is tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2ccccc2)c(Cl)c1)C1CC(CO)C1.
What is the InChIKey of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate?
The InChIKey is CNDBRTQIHHTTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO3/c1-23(2,3)28-22(27)25(19-11-17(12-19)15-26)14-16-9-10-20(21(24)13-16)18-7-5-4-6-8-18/h4-10,13,17,19,26H,11-12,14-15H2,1-3H3.
What are the key properties of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate?
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate has a molecular weight of 401.93 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-(hydroxymethyl)cyclobutyl]carbamate is sourced from PubChem (CID 171066087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).