3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid

C14H20FN3O3S — CID 167948421

IUPAC3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C14H20FN3O3S/c1-9(14(20)21)13(19)17(2)7-11-5-10(15)6-18(11)8-12-16-3-4-22-12/h3-4,9-11H,5-8H2,1-2H3,(H,20,21)/t9?,10-,11-/m0/s1
InChIKeySZNLMRMQAGAFJJ-DVRYWGNFSA-N
MW329.40 g/mol
LogP1.23
Rot. Bonds6

About 3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid

3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 167948421) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID167948421
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Name3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C14H20FN3O3S/c1-9(14(20)21)13(19)17(2)7-11-5-10(15)6-18(11)8-12-16-3-4-22-12/h3-4,9-11H,5-8H2,1-2H3,(H,20,21)/t9?,10-,11-/m0/s1
InChIKeySZNLMRMQAGAFJJ-DVRYWGNFSA-N
XLogP1.23
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 128973242
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine
CID 128971470
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
CID 128974126
1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 129332659
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine
CID 154753737
(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide
CID 129340564
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-pyridin-3-ylacetamide
CID 128991837
2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide
CID 128970728
(2S)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 129475216
1-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea
CID 128970921
(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 129338741
(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
CID 129341594

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid (CID 167948421) is 3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of 3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is SZNLMRMQAGAFJJ-DVRYWGNFSA-N. The full InChI is InChI=1S/C14H20FN3O3S/c1-9(14(20)21)13(19)17(2)7-11-5-10(15)6-18(11)8-12-16-3-4-22-12/h3-4,9-11H,5-8H2,1-2H3,(H,20,21)/t9?,10-,11-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid?
3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 329.40 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 167948421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).