2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid

C16H21NO4 — CID 167735638

IUPAC2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
SMILESCC1(CC(=O)O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H21NO4/c1-16(11-14(18)19)7-9-17(10-8-16)15(20)21-12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,19)
InChIKeyXERRUHNIBLVNDV-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds4

About 2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid

2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid (PubChem CID 167735638) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
PubChem CID167735638
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
SMILESCC1(CC(=O)O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H21NO4/c1-16(11-14(18)19)7-9-17(10-8-16)15(20)21-12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,19)
InChIKeyXERRUHNIBLVNDV-UHFFFAOYSA-N
XLogP2.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-[4-(2-phenylethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]acetic acid
CID 101473695
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
2-(3-hydroxy-1-phenylmethoxycarbonylpiperidin-3-yl)acetic acid
CID 163342503
benzyl 4-[[(4-hydroxybenzoyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 58933831
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid?
The IUPAC name of 2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid (CID 167735638) is 2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid is CC1(CC(=O)O)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid?
The InChIKey is XERRUHNIBLVNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(11-14(18)19)7-9-17(10-8-16)15(20)21-12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,19).
What are the key properties of 2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid?
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid is sourced from PubChem (CID 167735638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).