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

C16H28N6O3 — CID 56752766

IUPACethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)Cc1cn([C@@H]2CN[C@H](C(=O)N(CC)CC)C2)nn1
InChIInChI=1S/C16H28N6O3/c1-5-21(6-2)15(23)14-8-13(9-17-14)22-11-12(18-19-22)10-20(4)16(24)25-7-3/h11,13-14,17H,5-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyBAEHEZAMBIYVBA-KBPBESRZSA-N
MW352.44 g/mol
LogP0.64
Rot. Bonds7

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

ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 56752766) has the molecular formula C16H28N6O3 and a molecular weight of 352.44 g/mol. Its IUPAC name is ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate
PubChem CID56752766
Molecular FormulaC16H28N6O3
Molecular Weight352.44 g/mol
Exact Mass352.22
IUPAC Nameethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)Cc1cn([C@@H]2CN[C@H](C(=O)N(CC)CC)C2)nn1
InChIInChI=1S/C16H28N6O3/c1-5-21(6-2)15(23)14-8-13(9-17-14)22-11-12(18-19-22)10-20(4)16(24)25-7-3/h11,13-14,17H,5-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyBAEHEZAMBIYVBA-KBPBESRZSA-N
XLogP0.64
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate (CID 56752766) is ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate is CCOC(=O)N(C)Cc1cn([C@@H]2CN[C@H](C(=O)N(CC)CC)C2)nn1.
What is the InChIKey of ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is BAEHEZAMBIYVBA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H28N6O3/c1-5-21(6-2)15(23)14-8-13(9-17-14)22-11-12(18-19-22)10-20(4)16(24)25-7-3/h11,13-14,17H,5-10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate?
ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 352.44 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-[(3S,5S)-5-(diethylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 56752766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).