1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid

C17H23NO4 — CID 45073941

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccccc2)C1C(=O)O
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-7-10-13(14(18)15(19)20)12-8-5-4-6-9-12/h4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20)
InChIKeyRJSXGIUXOYNBAE-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.25
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid (PubChem CID 45073941) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
PubChem CID45073941
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccccc2)C1C(=O)O
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-7-10-13(14(18)15(19)20)12-8-5-4-6-9-12/h4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20)
InChIKeyRJSXGIUXOYNBAE-UHFFFAOYSA-N
XLogP3.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Nateglinide
CID 5311309
2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
ent-Nateglinide
CID 60026
(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15380474
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
Boc-D-phenylalanine
CID 637610
N-alpha-t-Butyloxycarbonyl-L-biphenylalanine (Boc-L-Bip-OH)
CID 2761796
Boc-D-3,3-Diphenylalanine
CID 7019136
N-[(2-methylpiperidin-1-yl)carbonyl]-L-phenylalanine
CID 663469

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid (CID 45073941) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(c2ccccc2)C1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid?
The InChIKey is RJSXGIUXOYNBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-7-10-13(14(18)15(19)20)12-8-5-4-6-9-12/h4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid is sourced from PubChem (CID 45073941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).