benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate

C17H17N5O2S — CID 97191762

IUPACbenzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](n2cc(-c3nccs3)nn2)C1
InChIInChI=1S/C17H17N5O2S/c23-17(24-12-13-4-2-1-3-5-13)21-8-6-14(10-21)22-11-15(19-20-22)16-18-7-9-25-16/h1-5,7,9,11,14H,6,8,10,12H2/t14-/m1/s1
InChIKeyYXLOITWWMYLUAC-CQSZACIVSA-N
MW355.42 g/mol
LogP2.99
Rot. Bonds4

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

benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 97191762) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID97191762
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Namebenzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](n2cc(-c3nccs3)nn2)C1
InChIInChI=1S/C17H17N5O2S/c23-17(24-12-13-4-2-1-3-5-13)21-8-6-14(10-21)22-11-15(19-20-22)16-18-7-9-25-16/h1-5,7,9,11,14H,6,8,10,12H2/t14-/m1/s1
InChIKeyYXLOITWWMYLUAC-CQSZACIVSA-N
XLogP2.99
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-phenylmethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150004
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate
CID 156613475
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate
CID 161051919
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R)-3-[(1-methyltriazol-4-yl)carbamoylamino]pyrrolidine-1-carboxylate
CID 125166126
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
ethyl 4-oxo-1-[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]-1,8-naphthyridine-3-carboxylate
CID 139840840

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate (CID 97191762) is benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](n2cc(-c3nccs3)nn2)C1.
What is the InChIKey of benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is YXLOITWWMYLUAC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-17(24-12-13-4-2-1-3-5-13)21-8-6-14(10-21)22-11-15(19-20-22)16-18-7-9-25-16/h1-5,7,9,11,14H,6,8,10,12H2/t14-/m1/s1.
What are the key properties of benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97191762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).