1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid

C18H24N2O4 — CID 167720546

IUPAC1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C18H24N2O4/c21-17(22)16-11-19(12-16)10-14-6-8-20(9-7-14)18(23)24-13-15-4-2-1-3-5-15/h1-5,14,16H,6-13H2,(H,21,22)
InChIKeyQVBIUQHIHCIKFK-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.05
Rot. Bonds5

About 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid

1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid (PubChem CID 167720546) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
PubChem CID167720546
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C18H24N2O4/c21-17(22)16-11-19(12-16)10-14-6-8-20(9-7-14)18(23)24-13-15-4-2-1-3-5-15/h1-5,14,16H,6-13H2,(H,21,22)
InChIKeyQVBIUQHIHCIKFK-UHFFFAOYSA-N
XLogP2.05
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170433483
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]piperidine-1-carboxylate
CID 118534996
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174241310
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023

Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid (CID 167720546) is 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(CC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid?
The InChIKey is QVBIUQHIHCIKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c21-17(22)16-11-19(12-16)10-14-6-8-20(9-7-14)18(23)24-13-15-4-2-1-3-5-15/h1-5,14,16H,6-13H2,(H,21,22).
What are the key properties of 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid?
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 167720546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).