methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate

C14H23N5O3 — CID 100728176

IUPACmethyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate
SMILESCCn1ncnc1CNC(=O)N1C[C@@H](C)[C@](C)(C(=O)OC)C1
InChIInChI=1S/C14H23N5O3/c1-5-19-11(16-9-17-19)6-15-13(21)18-7-10(2)14(3,8-18)12(20)22-4/h9-10H,5-8H2,1-4H3,(H,15,21)/t10-,14-/m1/s1
InChIKeyJFUYLEKMDNFSQX-QMTHXVAHSA-N
MW309.37 g/mol
LogP0.64
Rot. Bonds4

About methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate

methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate (PubChem CID 100728176) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate
PubChem CID100728176
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Namemethyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate
SMILESCCn1ncnc1CNC(=O)N1C[C@@H](C)[C@](C)(C(=O)OC)C1
InChIInChI=1S/C14H23N5O3/c1-5-19-11(16-9-17-19)6-15-13(21)18-7-10(2)14(3,8-18)12(20)22-4/h9-10H,5-8H2,1-4H3,(H,15,21)/t10-,14-/m1/s1
InChIKeyJFUYLEKMDNFSQX-QMTHXVAHSA-N
XLogP0.64
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate (CID 100728176) is methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate is CCn1ncnc1CNC(=O)N1C[C@@H](C)[C@](C)(C(=O)OC)C1.
What is the InChIKey of methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate?
The InChIKey is JFUYLEKMDNFSQX-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-5-19-11(16-9-17-19)6-15-13(21)18-7-10(2)14(3,8-18)12(20)22-4/h9-10H,5-8H2,1-4H3,(H,15,21)/t10-,14-/m1/s1.
What are the key properties of methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate?
methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]-3,4-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 100728176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).