benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate

C15H19NO3 — CID 91141870

IUPACbenzyl (2R)-2-(methylideneamino)-6-oxoheptanoate
SMILESC=N[C@H](CCCC(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-12(17)7-6-10-14(16-2)15(18)19-11-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-11H2,1H3/t14-/m1/s1
InChIKeyBSEUFWAWPGQXFK-CQSZACIVSA-N
MW261.32 g/mol
LogP2.56
Rot. Bonds8

About benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate

benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate (PubChem CID 91141870) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(methylideneamino)-6-oxoheptanoate
PubChem CID91141870
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namebenzyl (2R)-2-(methylideneamino)-6-oxoheptanoate
SMILESC=N[C@H](CCCC(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-12(17)7-6-10-14(16-2)15(18)19-11-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-11H2,1H3/t14-/m1/s1
InChIKeyBSEUFWAWPGQXFK-CQSZACIVSA-N
XLogP2.56
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(methylideneamino)-6-oxohexanoate
CID 21017991
benzyl 12-oxotridecanoate
CID 21035822
benzyl 2-butylhexanoate
CID 175287311
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl acetate;carbamic acid
CID 159542161
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 2-decyldodecanoate
CID 129279401
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
dibenzyl 2-acetamidohexanedioate
CID 11811063
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate?
The IUPAC name of benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate (CID 91141870) is benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate.
What is the SMILES notation for benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate?
The canonical SMILES for benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate is C=N[C@H](CCCC(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate?
The InChIKey is BSEUFWAWPGQXFK-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(17)7-6-10-14(16-2)15(18)19-11-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-11H2,1H3/t14-/m1/s1.
What are the key properties of benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate?
benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate has a molecular weight of 261.32 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(methylideneamino)-6-oxoheptanoate is sourced from PubChem (CID 91141870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).