methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate

C16H19NO5 — CID 10756957

IUPACmethoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate
SMILESCOC(=O)OC(=O)CC1CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H19NO5/c1-21-16(20)22-14(18)10-13-8-5-9-17(15(13)19)11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyQRYCXBAQWPYBIM-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.12
Rot. Bonds4

About methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate

methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate (PubChem CID 10756957) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate.

Molecular Properties

Compound Namemethoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate
PubChem CID10756957
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate
SMILESCOC(=O)OC(=O)CC1CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H19NO5/c1-21-16(20)22-14(18)10-13-8-5-9-17(15(13)19)11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyQRYCXBAQWPYBIM-UHFFFAOYSA-N
XLogP2.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-ethylpiperidin-2-one
CID 13440525
(3R)-1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 164638859
1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
CID 59305555
(E)-3-(1-benzyl-2-oxopiperidin-3-yl)-2-hydroxyprop-1-ene-1-diazonium
CID 10707247
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
(3S)-1-benzyl-3-[(S)-hydroxy(phenyl)methyl]piperidin-2-one
CID 166440267
(E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid
CID 122399337
(3S)-1-benzyl-3-(methylamino)azepan-2-one
CID 58168871
2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide
CID 59872516
N-(1-benzyl-2-oxopyrrolidin-3-yl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119757847
1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one
CID 15127275
2-(2-oxo-1-phenylpiperidin-3-yl)acetic acid
CID 115039422

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate?
The IUPAC name of methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate (CID 10756957) is methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate.
What is the SMILES notation for methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate?
The canonical SMILES for methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate is COC(=O)OC(=O)CC1CCCN(Cc2ccccc2)C1=O.
What is the InChIKey of methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate?
The InChIKey is QRYCXBAQWPYBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-16(20)22-14(18)10-13-8-5-9-17(15(13)19)11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3.
What are the key properties of methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate?
methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate has a molecular weight of 305.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate is sourced from PubChem (CID 10756957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).