(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one

C17H26N2O2 — CID 143822694

IUPAC(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one
SMILESCC(=O)[C@H](CN=O)N(C)C(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H26N2O2/c1-12(19(6)16(11-18-21)13(2)20)14-7-9-15(10-8-14)17(3,4)5/h7-10,12,16H,11H2,1-6H3/t12?,16-/m0/s1
InChIKeyDSMZPZYLGZOOQN-INSVYWFGSA-N
MW290.41 g/mol
LogP3.70
Rot. Bonds6

About (3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one

(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one (PubChem CID 143822694) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one.

Molecular Properties

Compound Name(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one
PubChem CID143822694
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one
SMILESCC(=O)[C@H](CN=O)N(C)C(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H26N2O2/c1-12(19(6)16(11-18-21)13(2)20)14-7-9-15(10-8-14)17(3,4)5/h7-10,12,16H,11H2,1-6H3/t12?,16-/m0/s1
InChIKeyDSMZPZYLGZOOQN-INSVYWFGSA-N
XLogP3.70
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one?
The IUPAC name of (3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one (CID 143822694) is (3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one.
What is the SMILES notation for (3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one?
The canonical SMILES for (3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one is CC(=O)[C@H](CN=O)N(C)C(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one?
The InChIKey is DSMZPZYLGZOOQN-INSVYWFGSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(19(6)16(11-18-21)13(2)20)14-7-9-15(10-8-14)17(3,4)5/h7-10,12,16H,11H2,1-6H3/t12?,16-/m0/s1.
What are the key properties of (3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one?
(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one has a molecular weight of 290.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one is sourced from PubChem (CID 143822694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).