(3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile

C20H28N2O — CID 24789451

IUPAC(3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile
SMILESCC(C)(C)[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1
InChIInChI=1S/C20H28N2O/c1-20(2,3)17-9-10-19(23)22(14-12-17)18(11-13-21)15-16-7-5-4-6-8-16/h4-8,17-18H,9-12,14-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyRYPRRHPYQDRROR-ZWKOTPCHSA-N
MW312.46 g/mol
LogP4.19
Rot. Bonds4

About (3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile

(3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile (PubChem CID 24789451) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile.

Molecular Properties

Compound Name(3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile
PubChem CID24789451
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile
SMILESCC(C)(C)[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1
InChIInChI=1S/C20H28N2O/c1-20(2,3)17-9-10-19(23)22(14-12-17)18(11-13-21)15-16-7-5-4-6-8-16/h4-8,17-18H,9-12,14-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyRYPRRHPYQDRROR-ZWKOTPCHSA-N
XLogP4.19
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-N,N-di(propan-2-yl)butanamide
CID 3747942
N-(2-cyanoethyl)-N,3-dimethyl-3-phenylpentanamide
CID 662280
1-ethyl-3-methyl-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one
CID 4673107
(3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile
CID 24761231
(5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one
CID 24793503
Azepan-1-yl-(1-phenylcyclopropyl)methanone
CID 30944921
2-Cyano-3,3-dimethyl-N-(3-phenyl-propyl)-butyramide
CID 44288459
2-Cyano-3,3-dimethyl-N-(1-methyl-3-phenyl-propyl)-butyramide
CID 44288540
2,3-Diphenyl-1-(4-propan-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 71462298
(3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile
CID 24761233
(3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile
CID 24789371
(3S)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-5-methylhexanenitrile
CID 24767168

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile?
The IUPAC name of (3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile (CID 24789451) is (3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile.
What is the SMILES notation for (3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile?
The canonical SMILES for (3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile is CC(C)(C)[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1.
What is the InChIKey of (3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile?
The InChIKey is RYPRRHPYQDRROR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N2O/c1-20(2,3)17-9-10-19(23)22(14-12-17)18(11-13-21)15-16-7-5-4-6-8-16/h4-8,17-18H,9-12,14-15H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of (3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile?
(3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile has a molecular weight of 312.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile is sourced from PubChem (CID 24789451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).