tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate

C18H29N3O3 — CID 66756849

IUPACtert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
SMILESC[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/C18H29N3O3/c1-12-9-10-14(11-19)21(12)16(22)15(13-7-5-6-8-13)20-17(23)24-18(2,3)4/h12-15H,5-10H2,1-4H3,(H,20,23)/t12-,14-,15-/m0/s1
InChIKeyARNGYXJLSUVVDS-QEJZJMRPSA-N
MW335.45 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate (PubChem CID 66756849) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
PubChem CID66756849
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
SMILESC[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/C18H29N3O3/c1-12-9-10-14(11-19)21(12)16(22)15(13-7-5-6-8-13)20-17(23)24-18(2,3)4/h12-15H,5-10H2,1-4H3,(H,20,23)/t12-,14-,15-/m0/s1
InChIKeyARNGYXJLSUVVDS-QEJZJMRPSA-N
XLogP2.97
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
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tert-butyl N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]carbamate
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tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
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(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
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tert-butyl N-[1-cyclohexyl-2-(methylamino)prop-2-enyl]carbamate
CID 142933904
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,4S)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
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4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid
CID 175258261
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate (CID 66756849) is tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate is C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate?
The InChIKey is ARNGYXJLSUVVDS-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-12-9-10-14(11-19)21(12)16(22)15(13-7-5-6-8-13)20-17(23)24-18(2,3)4/h12-15H,5-10H2,1-4H3,(H,20,23)/t12-,14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate is sourced from PubChem (CID 66756849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).