benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate

C22H22N2O3S — CID 1283055

IUPACbenzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(-c2csc(N3CCC[C@H]3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C22H22N2O3S/c1-26-18-11-9-17(10-12-18)19-15-28-22(23-19)24-13-5-8-20(24)21(25)27-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3/t20-/m0/s1
InChIKeyFMAKBFIGCKNFAX-FQEVSTJZSA-N
MW394.50 g/mol
LogP4.53
Rot. Bonds6

About benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate (PubChem CID 1283055) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
PubChem CID1283055
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Namebenzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(-c2csc(N3CCC[C@H]3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C22H22N2O3S/c1-26-18-11-9-17(10-12-18)19-15-28-22(23-19)24-13-5-8-20(24)21(25)27-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3/t20-/m0/s1
InChIKeyFMAKBFIGCKNFAX-FQEVSTJZSA-N
XLogP4.53
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 1038969
benzyl (2S)-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 1282303
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
2-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidine-1-carboxylic acid
CID 175383774
(2R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 120965088
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 122058968
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
benzyl 2-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 68524620
2-[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-2-yl]acetic acid
CID 61009837
(2R)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 6577339
benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 95233594
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate (CID 1283055) is benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate is COc1ccc(-c2csc(N3CCC[C@H]3C(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is FMAKBFIGCKNFAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-26-18-11-9-17(10-12-18)19-15-28-22(23-19)24-13-5-8-20(24)21(25)27-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3/t20-/m0/s1.
What are the key properties of benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 1283055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).