tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate

C18H31N3O3 — CID 91806899

IUPACtert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate
SMILESCCC(CC)C(CC(=O)N1CCCC1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-6-13(7-2)15(20-17(23)24-18(3,4)5)11-16(22)21-10-8-9-14(21)12-19/h13-15H,6-11H2,1-5H3,(H,20,23)
InChIKeyWYXHTAYCYWESOT-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate

tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate (PubChem CID 91806899) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate
PubChem CID91806899
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Nametert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate
SMILESCCC(CC)C(CC(=O)N1CCCC1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-6-13(7-2)15(20-17(23)24-18(3,4)5)11-16(22)21-10-8-9-14(21)12-19/h13-15H,6-11H2,1-5H3,(H,20,23)
InChIKeyWYXHTAYCYWESOT-UHFFFAOYSA-N
XLogP3.22
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate
CID 91330375
tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate
CID 123964798
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
CID 91150453
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11224415
1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
CID 142254427
(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91318497
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate (CID 91806899) is tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate is CCC(CC)C(CC(=O)N1CCCC1C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate?
The InChIKey is WYXHTAYCYWESOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-6-13(7-2)15(20-17(23)24-18(3,4)5)11-16(22)21-10-8-9-14(21)12-19/h13-15H,6-11H2,1-5H3,(H,20,23).
What are the key properties of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate?
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate has a molecular weight of 337.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 91806899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).