methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate

C9H14BrF2NO3 — CID 163297712

IUPACmethyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C(F)(F)Br)C(=O)OC
InChIInChI=1S/C9H14BrF2NO3/c1-4-5(2)6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)/t5-,6-/m0/s1
InChIKeyGSHLNAHPQGDFEX-WDSKDSINSA-N
MW302.12 g/mol
LogP1.68
Rot. Bonds5

About methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate

methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate (PubChem CID 163297712) has the molecular formula C9H14BrF2NO3 and a molecular weight of 302.12 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate
PubChem CID163297712
Molecular FormulaC9H14BrF2NO3
Molecular Weight302.12 g/mol
Exact Mass301.01
IUPAC Namemethyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C(F)(F)Br)C(=O)OC
InChIInChI=1S/C9H14BrF2NO3/c1-4-5(2)6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)/t5-,6-/m0/s1
InChIKeyGSHLNAHPQGDFEX-WDSKDSINSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
l-Isoleucine, N-trifluoroacetyl-
CID 328217
Ctk4C4913
CID 10656890
(2,2,2-trifluoroacetyl)-L-isoleucine
CID 61137932
AC-Ile-ome
CID 7021425
Isoleucine, N-(heptafluorobutyryl) propyl ester
CID 6421031
l-Isoleucine, n-pentafluoropropionyl-, ethyl ester
CID 12647419
l-Leucine, n-heptafluorobutyryl-, isobutyl ester
CID 13743571
l-Isoleucine, n-pentafluoropropionyl-, propyl ester
CID 13783250
l-Leucine, n-pentafluoropropionyl-, propyl ester
CID 13783252
L-Leucine, N-(trifluoroacetyl)-, butyl ester
CID 13783315
l-Leucine, n-pentafluoropropionyl-, butyl ester
CID 85984509

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate (CID 163297712) is methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)C(F)(F)Br)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate?
The InChIKey is GSHLNAHPQGDFEX-WDSKDSINSA-N. The full InChI is InChI=1S/C9H14BrF2NO3/c1-4-5(2)6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)/t5-,6-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate?
methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate has a molecular weight of 302.12 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(2-bromo-2,2-difluoroacetyl)amino]-3-methylpentanoate is sourced from PubChem (CID 163297712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).