2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C14H21N3O3S — CID 664827

IUPAC2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1csc(NC(=O)C2CCCN2C(=O)OCC(C)C)n1
InChIInChI=1S/C14H21N3O3S/c1-9(2)7-20-14(19)17-6-4-5-11(17)12(18)16-13-15-10(3)8-21-13/h8-9,11H,4-7H2,1-3H3,(H,15,16,18)
InChIKeyCTBWVPPFKVSGHQ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.65
Rot. Bonds4

About 2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 664827) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID664827
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1csc(NC(=O)C2CCCN2C(=O)OCC(C)C)n1
InChIInChI=1S/C14H21N3O3S/c1-9(2)7-20-14(19)17-6-4-5-11(17)12(18)16-13-15-10(3)8-21-13/h8-9,11H,4-7H2,1-3H3,(H,15,16,18)
InChIKeyCTBWVPPFKVSGHQ-UHFFFAOYSA-N
XLogP2.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methylpropyl 2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 664447
7a-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16391424
Methyl 3-[2-methylpropyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]propanoate
CID 47084639
(2S)-2-acetamido-N,3-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 94029902
(2R)-1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119914295
(2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 126622924
tert-butyl (2S,4R)-4-fluoro-2-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 126653976
2,2,2-Trifluoroethyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 53574604
1-butanoyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 87025059
2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 95242825
2,2,2-trifluoroethyl (2R)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 95242826
N-(4-methyl-1,3-thiazol-2-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 108467329

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 664827) is 2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is Cc1csc(NC(=O)C2CCCN2C(=O)OCC(C)C)n1.
What is the InChIKey of 2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CTBWVPPFKVSGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9(2)7-20-14(19)17-6-4-5-11(17)12(18)16-13-15-10(3)8-21-13/h8-9,11H,4-7H2,1-3H3,(H,15,16,18).
What are the key properties of 2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 664827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).