tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate

C19H27NO3 — CID 20592687

IUPACtert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
SMILESCC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27NO3/c1-15(21)19(13-16-9-6-5-7-10-16)11-8-12-20(14-19)17(22)23-18(2,3)4/h5-7,9-10H,8,11-14H2,1-4H3
InChIKeyKMJQHZPGZBSVRD-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate

tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate (PubChem CID 20592687) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
PubChem CID20592687
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
SMILESCC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27NO3/c1-15(21)19(13-16-9-6-5-7-10-16)11-8-12-20(14-19)17(22)23-18(2,3)4/h5-7,9-10H,8,11-14H2,1-4H3
InChIKeyKMJQHZPGZBSVRD-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
(3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine
CID 118704803
(3R)-3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124673216
tert-butyl (3S)-3-benzyl-3-[2-(ethylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 10808505
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 124942719
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 11792947
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
CID 103719533
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate (CID 20592687) is tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate is CC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate?
The InChIKey is KMJQHZPGZBSVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-15(21)19(13-16-9-6-5-7-10-16)11-8-12-20(14-19)17(22)23-18(2,3)4/h5-7,9-10H,8,11-14H2,1-4H3.
What are the key properties of tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate?
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate is sourced from PubChem (CID 20592687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).