tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate

C14H17F2NO3 — CID 12990141

IUPACtert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H17F2NO3/c1-14(2,3)20-13(19)17-12(8-18)6-9-4-10(15)7-11(16)5-9/h4-5,7-8,12H,6H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyGHLHRXCJZZQVFC-LBPRGKRZSA-N
MW285.29 g/mol
LogP2.60
Rot. Bonds4

About tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 12990141) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate
PubChem CID12990141
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Nametert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H17F2NO3/c1-14(2,3)20-13(19)17-12(8-18)6-9-4-10(15)7-11(16)5-9/h4-5,7-8,12H,6H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyGHLHRXCJZZQVFC-LBPRGKRZSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate (CID 12990141) is tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is GHLHRXCJZZQVFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-14(2,3)20-13(19)17-12(8-18)6-9-4-10(15)7-11(16)5-9/h4-5,7-8,12H,6H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 285.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 12990141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).