tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate

C14H17ClFNO3 — CID 165494137

IUPACtert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC=O)c1cccc(Cl)c1F
InChIInChI=1S/C14H17ClFNO3/c1-14(2,3)20-13(19)17-11(7-8-18)9-5-4-6-10(15)12(9)16/h4-6,8,11H,7H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyDVSLFMXLTNQOKS-NSHDSACASA-N
MW301.75 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate

tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate (PubChem CID 165494137) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate
PubChem CID165494137
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Nametert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC=O)c1cccc(Cl)c1F
InChIInChI=1S/C14H17ClFNO3/c1-14(2,3)20-13(19)17-11(7-8-18)9-5-4-6-10(15)12(9)16/h4-6,8,11H,7H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyDVSLFMXLTNQOKS-NSHDSACASA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
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CID 91018494
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
CID 103761939
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 174538355
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
tert-butyl N-[1-(2-chlorophenyl)-2-(methanesulfonamido)ethyl]carbamate
CID 59536886
tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate
CID 169245521
tert-butyl (1R,2S,5S)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71009329
(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 104930292
tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118636415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate (CID 165494137) is tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC=O)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate?
The InChIKey is DVSLFMXLTNQOKS-NSHDSACASA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-14(2,3)20-13(19)17-11(7-8-18)9-5-4-6-10(15)12(9)16/h4-6,8,11H,7H2,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate?
tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate has a molecular weight of 301.75 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 165494137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).