tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate

C14H18BrF2NO3 — CID 139200923

IUPACtert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate
SMILESC[C@@H](COc1c(Br)ccc(F)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrF2NO3/c1-8(18-13(19)21-14(2,3)4)7-20-12-9(15)5-6-10(16)11(12)17/h5-6,8H,7H2,1-4H3,(H,18,19)/t8-/m0/s1
InChIKeyWCKCPWNRZUOFRM-QMMMGPOBSA-N
MW366.20 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate (PubChem CID 139200923) has the molecular formula C14H18BrF2NO3 and a molecular weight of 366.20 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate
PubChem CID139200923
Molecular FormulaC14H18BrF2NO3
Molecular Weight366.20 g/mol
Exact Mass365.04
IUPAC Nametert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate
SMILESC[C@@H](COc1c(Br)ccc(F)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrF2NO3/c1-8(18-13(19)21-14(2,3)4)7-20-12-9(15)5-6-10(16)11(12)17/h5-6,8H,7H2,1-4H3,(H,18,19)/t8-/m0/s1
InChIKeyWCKCPWNRZUOFRM-QMMMGPOBSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate (CID 139200923) is tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate is C[C@@H](COc1c(Br)ccc(F)c1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate?
The InChIKey is WCKCPWNRZUOFRM-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18BrF2NO3/c1-8(18-13(19)21-14(2,3)4)7-20-12-9(15)5-6-10(16)11(12)17/h5-6,8H,7H2,1-4H3,(H,18,19)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate has a molecular weight of 366.20 g/mol, XLogP of 4.02, 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-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate is sourced from PubChem (CID 139200923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).