(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid

C13H18F2N2O3 — CID 104939921

IUPAC(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C13H18F2N2O3/c1-8(2)6-9(13(19)20)16-12(18)10-4-3-5-17(10)7-11(14)15/h3-5,8-9,11H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t9-/m1/s1
InChIKeyQRPULVNUYWACGQ-SECBINFHSA-N
MW288.29 g/mol
LogP1.98
Rot. Bonds7

About (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid

(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 104939921) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID104939921
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C13H18F2N2O3/c1-8(2)6-9(13(19)20)16-12(18)10-4-3-5-17(10)7-11(14)15/h3-5,8-9,11H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t9-/m1/s1
InChIKeyQRPULVNUYWACGQ-SECBINFHSA-N
XLogP1.98
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104939894
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790
1-(2,2-difluoroethyl)-N-(1-hydroxypropan-2-yl)pyrrole-2-carboxamide
CID 114609446
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 104939909
1-(2,2-difluoroethyl)-N-(4-hydroxybutan-2-yl)pyrrole-2-carboxamide
CID 114609754
2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114608914
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
1-(2,2-difluoroethyl)-N-(2-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 114609622
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid
CID 114608807
(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
CID 114608686

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid (CID 104939921) is (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)c1cccn1CC(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is QRPULVNUYWACGQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-8(2)6-9(13(19)20)16-12(18)10-4-3-5-17(10)7-11(14)15/h3-5,8-9,11H,6-7H2,1-2H3,(H,16,18)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid?
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 288.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 104939921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).