3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one

C31H53NO6 — CID 142449850

IUPAC3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one
SMILESCC.CC.CC1CCC(C)C(=O)C(O)(C(=O)N2CCCC2C)O1.CCC(Cc1ccccc1)C(C)OC=O
InChIInChI=1S/C14H23NO4.C13H18O2.2C2H6/c1-9-6-7-11(3)19-14(18,12(9)16)13(17)15-8-4-5-10(15)2;1-3-13(11(2)15-10-14)9-12-7-5-4-6-8-12;2*1-2/h9-11,18H,4-8H2,1-3H3;4-8,10-11,13H,3,9H2,1-2H3;2*1-2H3
InChIKeyNEZGVKBOGHQNOH-UHFFFAOYSA-N
MW535.77 g/mol
LogP5.96
Rot. Bonds7

About 3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one

3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one (PubChem CID 142449850) has the molecular formula C31H53NO6 and a molecular weight of 535.77 g/mol. Its IUPAC name is 3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one.

Molecular Properties

Compound Name3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one
PubChem CID142449850
Molecular FormulaC31H53NO6
Molecular Weight535.77 g/mol
Exact Mass535.39
IUPAC Name3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one
SMILESCC.CC.CC1CCC(C)C(=O)C(O)(C(=O)N2CCCC2C)O1.CCC(Cc1ccccc1)C(C)OC=O
InChIInChI=1S/C14H23NO4.C13H18O2.2C2H6/c1-9-6-7-11(3)19-14(18,12(9)16)13(17)15-8-4-5-10(15)2;1-3-13(11(2)15-10-14)9-12-7-5-4-6-8-12;2*1-2/h9-11,18H,4-8H2,1-3H3;4-8,10-11,13H,3,9H2,1-2H3;2*1-2H3
InChIKeyNEZGVKBOGHQNOH-UHFFFAOYSA-N
XLogP5.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 145118419
ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one
CID 163226216
[(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate
CID 166735786
2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2912759
(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 6582908
3-(4-methoxyphenyl)-2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 156646032
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
2-ethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 110728155
N-methyl-N-[1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-phenylacetamide
CID 54257234
(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one
CID 58185317
3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119122
2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid
CID 61372049

Frequently Asked Questions

What is the IUPAC name of 3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one?
The IUPAC name of 3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one (CID 142449850) is 3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one.
What is the SMILES notation for 3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one?
The canonical SMILES for 3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one is CC.CC.CC1CCC(C)C(=O)C(O)(C(=O)N2CCCC2C)O1.CCC(Cc1ccccc1)C(C)OC=O.
What is the InChIKey of 3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one?
The InChIKey is NEZGVKBOGHQNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4.C13H18O2.2C2H6/c1-9-6-7-11(3)19-14(18,12(9)16)13(17)15-8-4-5-10(15)2;1-3-13(11(2)15-10-14)9-12-7-5-4-6-8-12;2*1-2/h9-11,18H,4-8H2,1-3H3;4-8,10-11,13H,3,9H2,1-2H3;2*1-2H3.
What are the key properties of 3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one?
3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one has a molecular weight of 535.77 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpentan-2-yl formate;ethane;2-hydroxy-4,7-dimethyl-2-(2-methylpyrrolidine-1-carbonyl)oxepan-3-one is sourced from PubChem (CID 142449850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).