benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate

C19H18ClNO4 — CID 20548879

IUPACbenzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)CCC1Oc1cccc(Cl)c1
InChIInChI=1S/C19H18ClNO4/c20-15-7-4-8-16(11-15)25-18-9-10-21(12-17(18)22)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2
InChIKeyOFGVFBNPPCLKBO-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.70
Rot. Bonds4

About benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate

benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate (PubChem CID 20548879) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate
PubChem CID20548879
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Namebenzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)CCC1Oc1cccc(Cl)c1
InChIInChI=1S/C19H18ClNO4/c20-15-7-4-8-16(11-15)25-18-9-10-21(12-17(18)22)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2
InChIKeyOFGVFBNPPCLKBO-UHFFFAOYSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 70544615
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate
CID 133056046
benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 54247716
1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate;hydrochloride
CID 133056045
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
benzyl 4-(4-chloro-2-cyanophenyl)piperidine-1-carboxylate;benzyl 4-(4-chloro-2-cyanophenyl)-4H-pyridine-1-carboxylate
CID 159845698
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate (CID 20548879) is benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate is O=C1CN(C(=O)OCc2ccccc2)CCC1Oc1cccc(Cl)c1.
What is the InChIKey of benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate?
The InChIKey is OFGVFBNPPCLKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c20-15-7-4-8-16(11-15)25-18-9-10-21(12-17(18)22)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2.
What are the key properties of benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate?
benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate has a molecular weight of 359.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 20548879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).