tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate

C20H31FN6O4 — CID 25112583

IUPACtert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)N1C[C@@H](F)C[C@H]1C(N)=O)[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C20H31FN6O4/c1-20(2,3)31-19(30)26(10-17(28)27-9-14(21)7-16(27)18(22)29)15-5-4-13(6-15)8-25-12-23-11-24-25/h11-16H,4-10H2,1-3H3,(H2,22,29)/t13-,14-,15+,16-/m0/s1
InChIKeyPTYLNXSRDLYZDQ-JONQDZQNSA-N
MW438.50 g/mol
LogP1.11
Rot. Bonds6

About tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate

tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate (PubChem CID 25112583) has the molecular formula C20H31FN6O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate
PubChem CID25112583
Molecular FormulaC20H31FN6O4
Molecular Weight438.50 g/mol
Exact Mass438.24
IUPAC Nametert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)N1C[C@@H](F)C[C@H]1C(N)=O)[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C20H31FN6O4/c1-20(2,3)31-19(30)26(10-17(28)27-9-14(21)7-16(27)18(22)29)15-5-4-13(6-15)8-25-12-23-11-24-25/h11-16H,4-10H2,1-3H3,(H2,22,29)/t13-,14-,15+,16-/m0/s1
InChIKeyPTYLNXSRDLYZDQ-JONQDZQNSA-N
XLogP1.11
TPSA123.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]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 tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate (CID 25112583) is tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate is CC(C)(C)OC(=O)N(CC(=O)N1C[C@@H](F)C[C@H]1C(N)=O)[C@@H]1CC[C@H](Cn2cncn2)C1.
What is the InChIKey of tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate?
The InChIKey is PTYLNXSRDLYZDQ-JONQDZQNSA-N. The full InChI is InChI=1S/C20H31FN6O4/c1-20(2,3)31-19(30)26(10-17(28)27-9-14(21)7-16(27)18(22)29)15-5-4-13(6-15)8-25-12-23-11-24-25/h11-16H,4-10H2,1-3H3,(H2,22,29)/t13-,14-,15+,16-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate?
tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate has a molecular weight of 438.50 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate is sourced from PubChem (CID 25112583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).