(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid

C14H22F2N2O3 — CID 5329301

IUPAC(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F
InChIInChI=1S/C14H22F2N2O3/c1-7(2)4-10(17-8(3)19)13-9(6-12(15)16)5-11(18-13)14(20)21/h6-7,9-11,13,18H,4-5H2,1-3H3,(H,17,19)(H,20,21)/t9-,10-,11+,13+/m0/s1
InChIKeyDGBVAGDUQYFDPL-MEWQQHAOSA-N
MW304.34 g/mol
LogP1.75
Rot. Bonds6

About (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid

(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid (PubChem CID 5329301) has the molecular formula C14H22F2N2O3 and a molecular weight of 304.34 g/mol. Its IUPAC name is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid
PubChem CID5329301
Molecular FormulaC14H22F2N2O3
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F
InChIInChI=1S/C14H22F2N2O3/c1-7(2)4-10(17-8(3)19)13-9(6-12(15)16)5-11(18-13)14(20)21/h6-7,9-11,13,18H,4-5H2,1-3H3,(H,17,19)(H,20,21)/t9-,10-,11+,13+/m0/s1
InChIKeyDGBVAGDUQYFDPL-MEWQQHAOSA-N
XLogP1.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid
CID 5329298
Pyrrolidine deriv. 30
CID 5329299
Pyrrolidine deriv. 33
CID 5329300
Pyrrolidine deriv. 35
CID 5329302
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carboxylic acid
CID 5329297
(2R,4S,5R)-5-((1R,2R)-1-acetamido-2-hydroxy-2-methylpentyl)-4-(prop-1-enyl)pyrrolidine-2-carboxylic acid
CID 9861573
Pyrrolidine deriv. 36
CID 5329303
ethyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate
CID 11393417
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11235416
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11281310
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11339077
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11383896

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid (CID 5329301) is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid is CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F.
What is the InChIKey of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DGBVAGDUQYFDPL-MEWQQHAOSA-N. The full InChI is InChI=1S/C14H22F2N2O3/c1-7(2)4-10(17-8(3)19)13-9(6-12(15)16)5-11(18-13)14(20)21/h6-7,9-11,13,18H,4-5H2,1-3H3,(H,17,19)(H,20,21)/t9-,10-,11+,13+/m0/s1.
What are the key properties of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid?
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 304.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5329301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).