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

C16H23F5N2O5 — CID 11339077

IUPAC(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22F2N2O3.C2HF3O2/c1-7(2)4-10(17-8(3)19)13-9(6-12(15)16)5-11(18-13)14(20)21;3-2(4,5)1(6)7/h6-7,9-11,13,18H,4-5H2,1-3H3,(H,17,19)(H,20,21);(H,6,7)/t9-,10-,11+,13+;/m0./s1
InChIKeyHGXMBGWJWKAMFB-CRLUJDQXSA-N
MW418.36 g/mol
LogP2.38
Rot. Bonds6

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

(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11339077) has the molecular formula C16H23F5N2O5 and a molecular weight of 418.36 g/mol. Its IUPAC name is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID11339077
Molecular FormulaC16H23F5N2O5
Molecular Weight418.36 g/mol
Exact Mass418.15
IUPAC Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22F2N2O3.C2HF3O2/c1-7(2)4-10(17-8(3)19)13-9(6-12(15)16)5-11(18-13)14(20)21;3-2(4,5)1(6)7/h6-7,9-11,13,18H,4-5H2,1-3H3,(H,17,19)(H,20,21);(H,6,7)/t9-,10-,11+,13+;/m0./s1
InChIKeyHGXMBGWJWKAMFB-CRLUJDQXSA-N
XLogP2.38
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11339077) is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic 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.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HGXMBGWJWKAMFB-CRLUJDQXSA-N. The full InChI is InChI=1S/C14H22F2N2O3.C2HF3O2/c1-7(2)4-10(17-8(3)19)13-9(6-12(15)16)5-11(18-13)14(20)21;3-2(4,5)1(6)7/h6-7,9-11,13,18H,4-5H2,1-3H3,(H,17,19)(H,20,21);(H,6,7)/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;2,2,2-trifluoroacetic acid?
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 418.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11339077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).