ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate

C25H30N2O3 — CID 29133609

IUPACethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C25H30N2O3/c1-2-30-25(29)21-13-15-26(16-14-21)24(28)22-17-27(18-22)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-23H,2,13-18H2,1H3
InChIKeyCZNAAOIKRGUJBB-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.51
Rot. Bonds6

About ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate

ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate (PubChem CID 29133609) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
PubChem CID29133609
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Nameethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C25H30N2O3/c1-2-30-25(29)21-13-15-26(16-14-21)24(28)22-17-27(18-22)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-23H,2,13-18H2,1H3
InChIKeyCZNAAOIKRGUJBB-UHFFFAOYSA-N
XLogP3.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
(1-benzhydrylazetidin-3-yl)-piperidin-1-ylmethanone
CID 131875139
ethyl 1-(benzhydrylcarbamoyl)piperidine-4-carboxylate
CID 108867399
3-(4-ethoxycarbonylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549697
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 4223675
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
ethyl 1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxylate
CID 9046776
ethyl 1-[[cyclopentyl(phenyl)methyl]carbamoyl]piperidine-4-carboxylate
CID 60551232
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
ethyl 1-[3-(2-fluorophenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 45234120
ethyl 1-[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 17080683

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate (CID 29133609) is ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.
What is the InChIKey of ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is CZNAAOIKRGUJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-2-30-25(29)21-13-15-26(16-14-21)24(28)22-17-27(18-22)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-23H,2,13-18H2,1H3.
What are the key properties of ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 29133609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).