tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

C20H29NO4 — CID 143220733

IUPACtert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCOC(=O)CC1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29NO4/c1-19(2,3)25-18(23)21-12-10-20(11-13-21,15-17(22)24-4)14-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3
InChIKeyYMYNWNWKELSYSK-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 143220733) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
PubChem CID143220733
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCOC(=O)CC1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29NO4/c1-19(2,3)25-18(23)21-12-10-20(11-13-21,15-17(22)24-4)14-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3
InChIKeyYMYNWNWKELSYSK-UHFFFAOYSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 11792947
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl (3S)-3-benzyl-3-[2-(ethylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 10808505
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
tert-butyl 4-benzyl-4-(methanesulfonamido)piperidine-1-carboxylate
CID 20664724
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate (CID 143220733) is tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate is COC(=O)CC1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is YMYNWNWKELSYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-19(2,3)25-18(23)21-12-10-20(11-13-21,15-17(22)24-4)14-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 143220733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).