4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

C22H26N2O4 — CID 90811626

IUPAC4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CC(NCc2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-22(20(25)26)14-19(23-15-17-8-4-2-5-9-17)12-13-24(22)21(27)28-16-18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3,(H,25,26)
InChIKeyBGYOLNXJYBFFJY-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.42
Rot. Bonds6

About 4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (PubChem CID 90811626) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
PubChem CID90811626
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CC(NCc2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-22(20(25)26)14-19(23-15-17-8-4-2-5-9-17)12-13-24(22)21(27)28-16-18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3,(H,25,26)
InChIKeyBGYOLNXJYBFFJY-UHFFFAOYSA-N
XLogP3.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
CID 118230382
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
tert-butyl-[(2-methyl-2-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)amino]-oxidosulfanium
CID 174694229
4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate
CID 152747998
benzyl 4-[(2-methoxy-2-oxoethyl)amino]piperidine-1-carboxylate
CID 163554835
4-(benzylamino)piperidine-1-carboxamide
CID 43757030
benzyl 4-[(cyclopropylamino)methyl]benzoate
CID 138498071
(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 57116212
2-[4-(benzylamino)piperidin-1-yl]-N-methylacetamide
CID 38056640
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The IUPAC name of 4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (CID 90811626) is 4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is CC1(C(=O)O)CC(NCc2ccccc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The InChIKey is BGYOLNXJYBFFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(20(25)26)14-19(23-15-17-8-4-2-5-9-17)12-13-24(22)21(27)28-16-18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3,(H,25,26).
What are the key properties of 4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 90811626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).