methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate

C8H12N4O2 — CID 97297705

IUPACmethyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CCNC2)nn1
InChIInChI=1S/C8H12N4O2/c1-14-8(13)7-5-12(11-10-7)6-2-3-9-4-6/h5-6,9H,2-4H2,1H3/t6-/m0/s1
InChIKeySMAWAPKIDISGSM-LURJTMIESA-N
MW196.21 g/mol
LogP-0.40
Rot. Bonds2

About methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 97297705) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID97297705
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Namemethyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CCNC2)nn1
InChIInChI=1S/C8H12N4O2/c1-14-8(13)7-5-12(11-10-7)6-2-3-9-4-6/h5-6,9H,2-4H2,1H3/t6-/m0/s1
InChIKeySMAWAPKIDISGSM-LURJTMIESA-N
XLogP-0.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
1-(1-piperidin-3-yltriazol-4-yl)ethanone
CID 164663675
methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 120856444
methyl 1-(piperidin-4-ylmethyl)triazole-4-carboxylate
CID 115034482
methyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283122
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
N-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-1-pyrrolidin-3-yltriazole-4-carboxamide
CID 166238611
methyl 3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119679642
methyl 4,5-dimethoxy-2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119677753
N-(3,5-dimethoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673884
methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214
1-piperidin-4-yl-N-prop-2-ynyltriazole-4-carboxamide
CID 63283381

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate (CID 97297705) is methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2CCNC2)nn1.
What is the InChIKey of methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is SMAWAPKIDISGSM-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N4O2/c1-14-8(13)7-5-12(11-10-7)6-2-3-9-4-6/h5-6,9H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 196.21 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 97297705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).