tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate

C17H24ClNO3 — CID 67148487

IUPACtert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(Cl)c(CO)c1)C1CC1
InChIInChI=1S/C17H24ClNO3/c1-17(2,3)22-16(21)19(14-5-6-14)9-8-12-4-7-15(18)13(10-12)11-20/h4,7,10,14,20H,5-6,8-9,11H2,1-3H3
InChIKeyOITMHHUYPNCLEG-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate

tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate (PubChem CID 67148487) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate
PubChem CID67148487
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(Cl)c(CO)c1)C1CC1
InChIInChI=1S/C17H24ClNO3/c1-17(2,3)22-16(21)19(14-5-6-14)9-8-12-4-7-15(18)13(10-12)11-20/h4,7,10,14,20H,5-6,8-9,11H2,1-3H3
InChIKeyOITMHHUYPNCLEG-UHFFFAOYSA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[2-chloro-5-[2-(methylcarbamoyloxy)ethyl]phenyl]methyl]-N-cyclopropylcarbamate
CID 67148615
2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid
CID 140558957
tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate
CID 66896979
2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid
CID 143519113
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate
CID 165413654
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246476
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate
CID 66761816
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
CID 68506750
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
tert-butyl N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylcarbamate
CID 156539010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate (CID 67148487) is tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(CCc1ccc(Cl)c(CO)c1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate?
The InChIKey is OITMHHUYPNCLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-17(2,3)22-16(21)19(14-5-6-14)9-8-12-4-7-15(18)13(10-12)11-20/h4,7,10,14,20H,5-6,8-9,11H2,1-3H3.
What are the key properties of tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate?
tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate has a molecular weight of 325.84 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 67148487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).