tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate

C15H21ClFNO3 — CID 167723805

IUPACtert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18-13(5-4-8-19)10-6-7-11(16)12(17)9-10/h6-7,9,13,19H,4-5,8H2,1-3H3,(H,18,20)/t13-/m1/s1
InChIKeyRCJLFNUQOAMKKL-CYBMUJFWSA-N
MW317.79 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate

tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate (PubChem CID 167723805) has the molecular formula C15H21ClFNO3 and a molecular weight of 317.79 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate
PubChem CID167723805
Molecular FormulaC15H21ClFNO3
Molecular Weight317.79 g/mol
Exact Mass317.12
IUPAC Nametert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18-13(5-4-8-19)10-6-7-11(16)12(17)9-10/h6-7,9,13,19H,4-5,8H2,1-3H3,(H,18,20)/t13-/m1/s1
InChIKeyRCJLFNUQOAMKKL-CYBMUJFWSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-((1S)-1-(3-fluorophenyl)-2-hydroxyethyl)carbamate
CID 66763747
Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid
CID 2761722
tert-butyl N-(1-(4-chlorophenyl)-3-hydroxypropyl)carbamate
CID 24729691
tert-butyl N-[2-amino-1-(4-chlorophenyl)ethyl]carbamate
CID 57750386
tert-butyl N-(1-(2-chlorophenyl)-2-hydroxyethyl)carbamate
CID 59536801
Benzenepropanoic acid, 3-chloro-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-4-fluoro-, (betaR)-
CID 81147529
tert-butyl N-[(1S)-1-(4-chlorophenyl)-2-fluoroethyl]carbamate
CID 25030687
(S)-[1-(3-fluoro-phenyl)-3-hydroxy-propyl]-carbamic acid tert-butyl ester
CID 27281789
Rac-(2R,4R,5R)-tert-butyl 2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate
CID 139192518
(R)-N-Boc-3-amino-3-phenylpropan-1-ol
CID 7016521
(S)-Boc-3-Amino-3-phenylpropan-1-ol
CID 7172194
(S)-4-(Boc-amino)-4-phenyl-1-butanol
CID 101763805

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate (CID 167723805) is tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCCO)c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate?
The InChIKey is RCJLFNUQOAMKKL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18-13(5-4-8-19)10-6-7-11(16)12(17)9-10/h6-7,9,13,19H,4-5,8H2,1-3H3,(H,18,20)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate?
tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate has a molecular weight of 317.79 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 167723805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).