(3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile

C12H20N2O — CID 24789367

IUPAC(3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile
SMILESC[C@@H]1CCC(=O)N(C[C@@H](C)CC#N)CC1
InChIInChI=1S/C12H20N2O/c1-10-3-4-12(15)14(8-6-10)9-11(2)5-7-13/h10-11H,3-6,8-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyJOOAYDBZWZWYNP-MNOVXSKESA-N
MW208.31 g/mol
LogP2.18
Rot. Bonds3

About (3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile

(3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile (PubChem CID 24789367) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is (3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile.

Molecular Properties

Compound Name(3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile
PubChem CID24789367
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name(3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile
SMILESC[C@@H]1CCC(=O)N(C[C@@H](C)CC#N)CC1
InChIInChI=1S/C12H20N2O/c1-10-3-4-12(15)14(8-6-10)9-11(2)5-7-13/h10-11H,3-6,8-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyJOOAYDBZWZWYNP-MNOVXSKESA-N
XLogP2.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile?
The IUPAC name of (3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile (CID 24789367) is (3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile.
What is the SMILES notation for (3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile?
The canonical SMILES for (3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile is C[C@@H]1CCC(=O)N(C[C@@H](C)CC#N)CC1.
What is the InChIKey of (3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile?
The InChIKey is JOOAYDBZWZWYNP-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20N2O/c1-10-3-4-12(15)14(8-6-10)9-11(2)5-7-13/h10-11H,3-6,8-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile?
(3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile has a molecular weight of 208.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[(5R)-5-methyl-2-oxoazepan-1-yl]butanenitrile is sourced from PubChem (CID 24789367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).