(2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C12H18F2N2O3 — CID 126623347

IUPAC(2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)=C(F)[C@H](C)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H18F2N2O3/c1-6(2)10(14)7(3)15-11(17)9-4-8(13)5-16(9)12(18)19/h7-9H,4-5H2,1-3H3,(H,15,17)(H,18,19)/t7-,8+,9-/m0/s1
InChIKeyMWXGBCJXQNBWFX-YIZRAAEISA-N
MW276.28 g/mol
LogP1.84
Rot. Bonds3

About (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 126623347) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID126623347
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Name(2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)=C(F)[C@H](C)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H18F2N2O3/c1-6(2)10(14)7(3)15-11(17)9-4-8(13)5-16(9)12(18)19/h7-9H,4-5H2,1-3H3,(H,15,17)(H,18,19)/t7-,8+,9-/m0/s1
InChIKeyMWXGBCJXQNBWFX-YIZRAAEISA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z)-N-ethyl-3-ethylidene-4,4-difluoropyrrolidine-2-carboxamide
CID 70335154
(2S,4R)-4-fluoro-N-[(2R)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 126622920
(2S,4R)-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 126623038
(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 126623100
(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylpent-3-en-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 126623348
(2S,4R)-4-fluoro-2-[[(2R)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 126623372
(2S,4R)-4-fluoro-N-(2-fluoro-3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 126643190
tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126653795
tert-butyl (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 126653797
tert-butyl (2S,4R)-4-fluoro-2-[[(2R)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 126653800
(2S,4R)-N-chloro-4-fluoro-N-[(2R)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 140318874
(2S,4R)-N-chloro-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 140318905

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 126623347) is (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is CC(C)=C(F)[C@H](C)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is MWXGBCJXQNBWFX-YIZRAAEISA-N. The full InChI is InChI=1S/C12H18F2N2O3/c1-6(2)10(14)7(3)15-11(17)9-4-8(13)5-16(9)12(18)19/h7-9H,4-5H2,1-3H3,(H,15,17)(H,18,19)/t7-,8+,9-/m0/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 276.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126623347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).