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

C15H26N2O — CID 24793507

IUPAC(3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile
SMILESC[C@@H](CC#N)CN1CC[C@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C15H26N2O/c1-12(7-9-16)11-17-10-8-13(15(2,3)4)5-6-14(17)18/h12-13H,5-8,10-11H2,1-4H3/t12-,13+/m0/s1
InChIKeyZQJJZAQVMVACJC-QWHCGFSZSA-N
MW250.39 g/mol
LogP3.21
Rot. Bonds3

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

(3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile (PubChem CID 24793507) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is (3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name(3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile
PubChem CID24793507
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name(3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile
SMILESC[C@@H](CC#N)CN1CC[C@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C15H26N2O/c1-12(7-9-16)11-17-10-8-13(15(2,3)4)5-6-14(17)18/h12-13H,5-8,10-11H2,1-4H3/t12-,13+/m0/s1
InChIKeyZQJJZAQVMVACJC-QWHCGFSZSA-N
XLogP3.21
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile?
The IUPAC name of (3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile (CID 24793507) is (3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for (3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile?
The canonical SMILES for (3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile is C[C@@H](CC#N)CN1CC[C@H](C(C)(C)C)CCC1=O.
What is the InChIKey of (3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile?
The InChIKey is ZQJJZAQVMVACJC-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H26N2O/c1-12(7-9-16)11-17-10-8-13(15(2,3)4)5-6-14(17)18/h12-13H,5-8,10-11H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of (3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile?
(3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile has a molecular weight of 250.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(5R)-5-tert-butyl-2-oxoazepan-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 24793507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).