ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate

C11H16FN5O3 — CID 70768107

IUPACethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate
SMILESCCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ncn[nH]1
InChIInChI=1S/C11H16FN5O3/c1-2-20-11(19)13-4-8-3-7(12)5-17(8)10(18)9-14-6-15-16-9/h6-8H,2-5H2,1H3,(H,13,19)(H,14,15,16)/t7-,8-/m0/s1
InChIKeyUJHBEETWJZROSO-YUMQZZPRSA-N
MW285.28 g/mol
LogP0.10
Rot. Bonds4

About ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate

ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate (PubChem CID 70768107) has the molecular formula C11H16FN5O3 and a molecular weight of 285.28 g/mol. Its IUPAC name is ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate
PubChem CID70768107
Molecular FormulaC11H16FN5O3
Molecular Weight285.28 g/mol
Exact Mass285.12
IUPAC Nameethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate
SMILESCCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ncn[nH]1
InChIInChI=1S/C11H16FN5O3/c1-2-20-11(19)13-4-8-3-7(12)5-17(8)10(18)9-14-6-15-16-9/h6-8H,2-5H2,1H3,(H,13,19)(H,14,15,16)/t7-,8-/m0/s1
InChIKeyUJHBEETWJZROSO-YUMQZZPRSA-N
XLogP0.10
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate 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-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate (CID 70768107) is ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate is CCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ncn[nH]1.
What is the InChIKey of ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is UJHBEETWJZROSO-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16FN5O3/c1-2-20-11(19)13-4-8-3-7(12)5-17(8)10(18)9-14-6-15-16-9/h6-8H,2-5H2,1H3,(H,13,19)(H,14,15,16)/t7-,8-/m0/s1.
What are the key properties of ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate?
ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 285.28 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 70768107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).