methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate

C13H22N6O3 — CID 56745334

IUPACmethyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate
SMILESCCNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)OC)nn2)CN1
InChIInChI=1S/C13H22N6O3/c1-4-14-12(20)11-5-10(6-15-11)19-8-9(16-17-19)7-18(2)13(21)22-3/h8,10-11,15H,4-7H2,1-3H3,(H,14,20)/t10-,11-/m0/s1
InChIKeyDDAWOQPMJLPEEF-QWRGUYRKSA-N
MW310.36 g/mol
LogP-0.48
Rot. Bonds5

About methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate

methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 56745334) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate
PubChem CID56745334
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Namemethyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate
SMILESCCNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)OC)nn2)CN1
InChIInChI=1S/C13H22N6O3/c1-4-14-12(20)11-5-10(6-15-11)19-8-9(16-17-19)7-18(2)13(21)22-3/h8,10-11,15H,4-7H2,1-3H3,(H,14,20)/t10-,11-/m0/s1
InChIKeyDDAWOQPMJLPEEF-QWRGUYRKSA-N
XLogP-0.48
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate (CID 56745334) is methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate is CCNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)OC)nn2)CN1.
What is the InChIKey of methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is DDAWOQPMJLPEEF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N6O3/c1-4-14-12(20)11-5-10(6-15-11)19-8-9(16-17-19)7-18(2)13(21)22-3/h8,10-11,15H,4-7H2,1-3H3,(H,14,20)/t10-,11-/m0/s1.
What are the key properties of methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate?
methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 310.36 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-[(3S,5S)-5-(ethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 56745334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).