benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate

C17H22N2O3 — CID 20716034

IUPACbenzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate
SMILESO=C1NC(C(=O)OCc2ccccc2)C1CC1CCCNC1
InChIInChI=1S/C17H22N2O3/c20-16-14(9-13-7-4-8-18-10-13)15(19-16)17(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-11H2,(H,19,20)
InChIKeyZWJKBDZPIWFZGQ-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.23
Rot. Bonds5

About benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate

benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate (PubChem CID 20716034) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate
PubChem CID20716034
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namebenzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate
SMILESO=C1NC(C(=O)OCc2ccccc2)C1CC1CCCNC1
InChIInChI=1S/C17H22N2O3/c20-16-14(9-13-7-4-8-18-10-13)15(19-16)17(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-11H2,(H,19,20)
InChIKeyZWJKBDZPIWFZGQ-UHFFFAOYSA-N
XLogP1.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-methyl-N-[[(3R)-piperidin-3-yl]methyl]carbamate
CID 96555658
benzyl N-ethyl-N-(piperidin-3-ylmethyl)carbamate
CID 66569373
benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 69153815
benzyl N-cyclopropyl-N-[(3S)-piperidin-3-yl]carbamate
CID 66569398
benzyl N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96555678
piperidin-3-ylmethyl benzoate
CID 53409803
(3S)-3-(2-phenylmethoxyethyl)piperidine
CID 26192382
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557
3-phenylmethoxy-N-(piperidin-3-ylmethyl)propanamide
CID 119461064
benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate
CID 20716006
benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate
CID 123299686

Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate?
The IUPAC name of benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate (CID 20716034) is benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate.
What is the SMILES notation for benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate?
The canonical SMILES for benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate is O=C1NC(C(=O)OCc2ccccc2)C1CC1CCCNC1.
What is the InChIKey of benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate?
The InChIKey is ZWJKBDZPIWFZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16-14(9-13-7-4-8-18-10-13)15(19-16)17(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-11H2,(H,19,20).
What are the key properties of benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate?
benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate is sourced from PubChem (CID 20716034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).