phenylmethoxycarbonyl 3-aminopropanoate

C11H13NO4 — CID 174772749

IUPACphenylmethoxycarbonyl 3-aminopropanoate
SMILESNCCC(=O)OC(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO4/c12-7-6-10(13)16-11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8,12H2
InChIKeyKLVFKBJWZRSYCK-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.22
Rot. Bonds4

About phenylmethoxycarbonyl 3-aminopropanoate

phenylmethoxycarbonyl 3-aminopropanoate (PubChem CID 174772749) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is phenylmethoxycarbonyl 3-aminopropanoate.

Molecular Properties

Compound Namephenylmethoxycarbonyl 3-aminopropanoate
PubChem CID174772749
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namephenylmethoxycarbonyl 3-aminopropanoate
SMILESNCCC(=O)OC(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO4/c12-7-6-10(13)16-11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8,12H2
InChIKeyKLVFKBJWZRSYCK-UHFFFAOYSA-N
XLogP1.22
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl phenylmethoxycarbonyl carbonate
CID 3649378
phenylmethoxycarbonyl acetate
CID 88811715
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 2-aminoacetate
CID 122130027
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
phenylmethoxycarbonyl 2-methylbut-2-enoate
CID 174154579
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate
CID 174326517
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl propanoate;hydrochloride
CID 140986165
dibenzyl 4-oxoheptanedioate
CID 14639376

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonyl 3-aminopropanoate?
The IUPAC name of phenylmethoxycarbonyl 3-aminopropanoate (CID 174772749) is phenylmethoxycarbonyl 3-aminopropanoate.
What is the SMILES notation for phenylmethoxycarbonyl 3-aminopropanoate?
The canonical SMILES for phenylmethoxycarbonyl 3-aminopropanoate is NCCC(=O)OC(=O)OCc1ccccc1.
What is the InChIKey of phenylmethoxycarbonyl 3-aminopropanoate?
The InChIKey is KLVFKBJWZRSYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c12-7-6-10(13)16-11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8,12H2.
What are the key properties of phenylmethoxycarbonyl 3-aminopropanoate?
phenylmethoxycarbonyl 3-aminopropanoate has a molecular weight of 223.23 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonyl 3-aminopropanoate is sourced from PubChem (CID 174772749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).