3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

C20H22N2O4 — CID 132594137

IUPAC3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
SMILESCC(NC1(C(=O)O)CN(C(=O)OCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-15(17-10-6-3-7-11-17)21-20(18(23)24)13-22(14-20)19(25)26-12-16-8-4-2-5-9-16/h2-11,15,21H,12-14H2,1H3,(H,23,24)
InChIKeyPZMVPNCZNIXWLZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.81
Rot. Bonds6

About 3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid (PubChem CID 132594137) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
PubChem CID132594137
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
SMILESCC(NC1(C(=O)O)CN(C(=O)OCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-15(17-10-6-3-7-11-17)21-20(18(23)24)13-22(14-20)19(25)26-12-16-8-4-2-5-9-16/h2-11,15,21H,12-14H2,1H3,(H,23,24)
InChIKeyPZMVPNCZNIXWLZ-UHFFFAOYSA-N
XLogP2.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid
CID 132594126
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
1-(1-phenylethylamino)cyclopropane-1-carboxylic acid
CID 45089698
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate
CID 59470746
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167730341
benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 97175006
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
CID 167741929
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The IUPAC name of 3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid (CID 132594137) is 3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The canonical SMILES for 3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid is CC(NC1(C(=O)O)CN(C(=O)OCc2ccccc2)C1)c1ccccc1.
What is the InChIKey of 3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The InChIKey is PZMVPNCZNIXWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-15(17-10-6-3-7-11-17)21-20(18(23)24)13-22(14-20)19(25)26-12-16-8-4-2-5-9-16/h2-11,15,21H,12-14H2,1H3,(H,23,24).
What are the key properties of 3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid is sourced from PubChem (CID 132594137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).