2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid

C14H20N2O4S — CID 129431614

IUPAC2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)N1CCC[C@H]1CC(=O)O)CS2
InChIInChI=1S/C14H20N2O4S/c1-14-5-4-11(17)16(14)10(8-21-14)13(20)15-6-2-3-9(15)7-12(18)19/h9-10H,2-8H2,1H3,(H,18,19)/t9-,10-,14-/m0/s1
InChIKeyIVNWVYUXSFKPJO-BHDSKKPTSA-N
MW312.39 g/mol
LogP0.91
Rot. Bonds3

About 2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid (PubChem CID 129431614) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid
PubChem CID129431614
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)N1CCC[C@H]1CC(=O)O)CS2
InChIInChI=1S/C14H20N2O4S/c1-14-5-4-11(17)16(14)10(8-21-14)13(20)15-6-2-3-9(15)7-12(18)19/h9-10H,2-8H2,1H3,(H,18,19)/t9-,10-,14-/m0/s1
InChIKeyIVNWVYUXSFKPJO-BHDSKKPTSA-N
XLogP0.91
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136716
2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid
CID 64603370
(4R)-3-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61145126
(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 124834381
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride
CID 119593838
1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356843
(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152671
7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 62896260
(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
7a-methyl-3-(3-methylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 119577484
cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120676830
(2-amino-2-oxoethyl) (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823013

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid (CID 129431614) is 2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid is C[C@]12CCC(=O)N1[C@H](C(=O)N1CCC[C@H]1CC(=O)O)CS2.
What is the InChIKey of 2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is IVNWVYUXSFKPJO-BHDSKKPTSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14-5-4-11(17)16(14)10(8-21-14)13(20)15-6-2-3-9(15)7-12(18)19/h9-10H,2-8H2,1H3,(H,18,19)/t9-,10-,14-/m0/s1.
What are the key properties of 2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 312.39 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 129431614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).