benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate

C17H18N2O3S — CID 95233594

IUPACbenzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ncsc1C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-12-15(23-11-18-12)16(20)19-9-5-8-14(19)17(21)22-10-13-6-3-2-4-7-13/h2-4,6-7,11,14H,5,8-10H2,1H3/t14-/m1/s1
InChIKeyMRYBPDJDNIPZGC-CQSZACIVSA-N
MW330.41 g/mol
LogP2.80
Rot. Bonds4

About benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate

benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 95233594) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
PubChem CID95233594
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namebenzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ncsc1C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-12-15(23-11-18-12)16(20)19-9-5-8-14(19)17(21)22-10-13-6-3-2-4-7-13/h2-4,6-7,11,14H,5,8-10H2,1H3/t14-/m1/s1
InChIKeyMRYBPDJDNIPZGC-CQSZACIVSA-N
XLogP2.80
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 95233599
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate
CID 132528534
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate (CID 95233594) is benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate is Cc1ncsc1C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is MRYBPDJDNIPZGC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-15(23-11-18-12)16(20)19-9-5-8-14(19)17(21)22-10-13-6-3-2-4-7-13/h2-4,6-7,11,14H,5,8-10H2,1H3/t14-/m1/s1.
What are the key properties of benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate?
benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 95233594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).