tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate

C19H26N2O3 — CID 20820529

IUPACtert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)CCc1cccc(C#N)c1
InChIInChI=1S/C19H26N2O3/c1-13(2)17(21-18(23)24-19(3,4)5)16(22)10-9-14-7-6-8-15(11-14)12-20/h6-8,11,13,17H,9-10H2,1-5H3,(H,21,23)
InChIKeyBMJSHVGTSIBJLV-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.61
Rot. Bonds6

About tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate

tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate (PubChem CID 20820529) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate
PubChem CID20820529
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)CCc1cccc(C#N)c1
InChIInChI=1S/C19H26N2O3/c1-13(2)17(21-18(23)24-19(3,4)5)16(22)10-9-14-7-6-8-15(11-14)12-20/h6-8,11,13,17H,9-10H2,1-5H3,(H,21,23)
InChIKeyBMJSHVGTSIBJLV-UHFFFAOYSA-N
XLogP3.61
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
CID 102794771
benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
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tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
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3-(3-cyanophenyl)-N-methylpropanamide
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tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
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(2R,4S,5S)-2-[(3-cyanophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
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tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate
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CID 91137010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate (CID 20820529) is tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)CCc1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate?
The InChIKey is BMJSHVGTSIBJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13(2)17(21-18(23)24-19(3,4)5)16(22)10-9-14-7-6-8-15(11-14)12-20/h6-8,11,13,17H,9-10H2,1-5H3,(H,21,23).
What are the key properties of tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate?
tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate has a molecular weight of 330.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 20820529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).