tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate

C15H21Cl2NO3 — CID 106508926

IUPACtert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C15H21Cl2NO3/c1-15(2,3)21-14(20)18-8-10(9-19)7-11-12(16)5-4-6-13(11)17/h4-6,10,19H,7-9H2,1-3H3,(H,18,20)
InChIKeyUEXIMBFKJHSEQG-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate

tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate (PubChem CID 106508926) has the molecular formula C15H21Cl2NO3 and a molecular weight of 334.24 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
PubChem CID106508926
Molecular FormulaC15H21Cl2NO3
Molecular Weight334.24 g/mol
Exact Mass333.09
IUPAC Nametert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C15H21Cl2NO3/c1-15(2,3)21-14(20)18-8-10(9-19)7-11-12(16)5-4-6-13(11)17/h4-6,10,19H,7-9H2,1-3H3,(H,18,20)
InChIKeyUEXIMBFKJHSEQG-UHFFFAOYSA-N
XLogP3.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(2-chlorophenyl)-3-hydroxypropyl]carbamate
CID 66635358
tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate
CID 106508919
tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508886
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
tert-butyl N-[2-[(5-ethylthiophen-2-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508909
tert-butyl N-[2-(2,3-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 66635361
tert-butyl N-[(2R)-2-(hydroxymethyl)-3-(2-methylpyrazol-3-yl)propyl]carbamate
CID 99801513
tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508989
tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate
CID 107053943
tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate
CID 106508993
tert-butyl N-[1-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248714
tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
CID 84730749

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate (CID 106508926) is tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(CO)Cc1c(Cl)cccc1Cl.
What is the InChIKey of tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate?
The InChIKey is UEXIMBFKJHSEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO3/c1-15(2,3)21-14(20)18-8-10(9-19)7-11-12(16)5-4-6-13(11)17/h4-6,10,19H,7-9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate has a molecular weight of 334.24 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 106508926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).