tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate

C15H21ClFNO3 — CID 106508924

IUPACtert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Cc1ccc(Cl)cc1F
InChIInChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18-8-10(9-19)6-11-4-5-12(16)7-13(11)17/h4-5,7,10,19H,6,8-9H2,1-3H3,(H,18,20)
InChIKeyZIWRTARYCQQFAT-UHFFFAOYSA-N
MW317.79 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate

tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate (PubChem CID 106508924) has the molecular formula C15H21ClFNO3 and a molecular weight of 317.79 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
PubChem CID106508924
Molecular FormulaC15H21ClFNO3
Molecular Weight317.79 g/mol
Exact Mass317.12
IUPAC Nametert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Cc1ccc(Cl)cc1F
InChIInChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18-8-10(9-19)6-11-4-5-12(16)7-13(11)17/h4-5,7,10,19H,6,8-9H2,1-3H3,(H,18,20)
InChIKeyZIWRTARYCQQFAT-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-benzyl-3-hydroxypropyl)carbamate
CID 21636957
tert-butyl N-(1-(4-chlorophenyl)-3-hydroxypropyl)carbamate
CID 24729691
Methyl 4-chloro-alpha-((((1,1-dimethylethoxy)carbonyl)amino)methyl)benzenepropanoate
CID 44890986
tert-Butyl ((2R,3R)-4'-fluoro-2-(hydroxymethyl)-2,3,4,5-tetrahydro-[1,1'-biphenyl]-3-yl)carbamate
CID 134961761
tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 134961760
tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate
CID 154707015
N-Boc-2-(4-chlorophenyl)-2-hydroxyethanamine
CID 16244249
tert-butyl N-[(E)-2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate
CID 13320144
tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate
CID 54296057
ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate
CID 59012181
tert-butyl N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 59536935
tert-butyl N-[4-(4-fluorophenyl)-2-hydroxybutyl]carbamate
CID 59847638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate (CID 106508924) is tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(CO)Cc1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate?
The InChIKey is ZIWRTARYCQQFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18-8-10(9-19)6-11-4-5-12(16)7-13(11)17/h4-5,7,10,19H,6,8-9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate has a molecular weight of 317.79 g/mol, XLogP of 3.15, 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-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 106508924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).