1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid

C15H18N2O4 — CID 132594126

IUPAC1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid
SMILESC=CCNC1(C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H18N2O4/c1-2-8-16-15(13(18)19)10-17(11-15)14(20)21-9-12-6-4-3-5-7-12/h2-7,16H,1,8-11H2,(H,18,19)
InChIKeyJRCISARCBYIOBG-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.24
Rot. Bonds6

About 1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid

1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid (PubChem CID 132594126) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid
PubChem CID132594126
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid
SMILESC=CCNC1(C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H18N2O4/c1-2-8-16-15(13(18)19)10-17(11-15)14(20)21-9-12-6-4-3-5-7-12/h2-7,16H,1,8-11H2,(H,18,19)
InChIKeyJRCISARCBYIOBG-UHFFFAOYSA-N
XLogP1.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 132594137
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167730341
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
3-[(4-methoxyphenyl)methylamino]-1-prop-2-enoxycarbonylazetidine-3-carboxylic acid
CID 132594110
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid?
The IUPAC name of 1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid (CID 132594126) is 1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid?
The canonical SMILES for 1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid is C=CCNC1(C(=O)O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid?
The InChIKey is JRCISARCBYIOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-8-16-15(13(18)19)10-17(11-15)14(20)21-9-12-6-4-3-5-7-12/h2-7,16H,1,8-11H2,(H,18,19).
What are the key properties of 1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid?
1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid is sourced from PubChem (CID 132594126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).