tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate

C24H34N4O3 — CID 69415751

IUPACtert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC2(C#N)CCN(Cc3ccccc3)C2)CCCCC1
InChIInChI=1S/C24H34N4O3/c1-22(2,3)31-21(30)27-24(12-8-5-9-13-24)20(29)26-23(17-25)14-15-28(18-23)16-19-10-6-4-7-11-19/h4,6-7,10-11H,5,8-9,12-16,18H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyPIQYFEXLGGJICH-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate

tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate (PubChem CID 69415751) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate
PubChem CID69415751
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Nametert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC2(C#N)CCN(Cc3ccccc3)C2)CCCCC1
InChIInChI=1S/C24H34N4O3/c1-22(2,3)31-21(30)27-24(12-8-5-9-13-24)20(29)26-23(17-25)14-15-28(18-23)16-19-10-6-4-7-11-19/h4,6-7,10-11H,5,8-9,12-16,18H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyPIQYFEXLGGJICH-UHFFFAOYSA-N
XLogP3.50
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
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tert-butyl 4-(1-benzyl-3-cyanopiperidin-3-yl)piperazine-1-carboxylate
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tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
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tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
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tert-butyl N-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]carbamate
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hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate
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N'-(1-benzyl-4-cyanopiperidin-4-yl)-2,2-dimethylpentanediamide
CID 22063375
tert-butyl N-[1-benzyl-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
CID 166070730
1-benzyl-3-(2-hydroxyethylamino)piperidine-3-carbonitrile
CID 62588038
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate (CID 69415751) is tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NC2(C#N)CCN(Cc3ccccc3)C2)CCCCC1.
What is the InChIKey of tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate?
The InChIKey is PIQYFEXLGGJICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-22(2,3)31-21(30)27-24(12-8-5-9-13-24)20(29)26-23(17-25)14-15-28(18-23)16-19-10-6-4-7-11-19/h4,6-7,10-11H,5,8-9,12-16,18H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate has a molecular weight of 426.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 69415751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).