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

C20H29FN6O3 — CID 66924170

IUPACtert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-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)[C@H]1CC[C@@H](Cn2cncn2)C1
InChIInChI=1S/C20H29FN6O3/c1-20(2,3)30-19(29)27(11-18(28)26-10-15(21)7-17(26)8-22)16-5-4-14(6-16)9-25-13-23-12-24-25/h12-17H,4-7,9-11H2,1-3H3/t14-,15+,16+,17+/m1/s1
InChIKeyNIXQJTMOORAKMF-QZWWFDLISA-N
MW420.49 g/mol
LogP2.15
Rot. Bonds5

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

tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate (PubChem CID 66924170) has the molecular formula C20H29FN6O3 and a molecular weight of 420.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate
PubChem CID66924170
Molecular FormulaC20H29FN6O3
Molecular Weight420.49 g/mol
Exact Mass420.23
IUPAC Nametert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-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)[C@H]1CC[C@@H](Cn2cncn2)C1
InChIInChI=1S/C20H29FN6O3/c1-20(2,3)30-19(29)27(11-18(28)26-10-15(21)7-17(26)8-22)16-5-4-14(6-16)9-25-13-23-12-24-25/h12-17H,4-7,9-11H2,1-3H3/t14-,15+,16+,17+/m1/s1
InChIKeyNIXQJTMOORAKMF-QZWWFDLISA-N
XLogP2.15
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate (CID 66924170) is tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-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)[C@H]1CC[C@@H](Cn2cncn2)C1.
What is the InChIKey of tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate?
The InChIKey is NIXQJTMOORAKMF-QZWWFDLISA-N. The full InChI is InChI=1S/C20H29FN6O3/c1-20(2,3)30-19(29)27(11-18(28)26-10-15(21)7-17(26)8-22)16-5-4-14(6-16)9-25-13-23-12-24-25/h12-17H,4-7,9-11H2,1-3H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate?
tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate has a molecular weight of 420.49 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate is sourced from PubChem (CID 66924170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).