[1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate

C16H18N2O4 — CID 137379360

IUPAC[1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate
SMILESNCC(=O)OC1(OC(=O)CN)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C16H18N2O4/c17-10-14(19)21-16(22-15(20)11-18)8-6-13(7-9-16)12-4-2-1-3-5-12/h1-9,13H,10-11,17-18H2
InChIKeyPWRUDHOMUKMKSQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.60
Rot. Bonds5

About [1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate

[1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate (PubChem CID 137379360) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate.

Molecular Properties

Compound Name[1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate
PubChem CID137379360
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate
SMILESNCC(=O)OC1(OC(=O)CN)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C16H18N2O4/c17-10-14(19)21-16(22-15(20)11-18)8-6-13(7-9-16)12-4-2-1-3-5-12/h1-9,13H,10-11,17-18H2
InChIKeyPWRUDHOMUKMKSQ-UHFFFAOYSA-N
XLogP0.60
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3-diiodo-6-phenylcyclohexa-1,4-diene
CID 18000337
3,3-dimethyl-6-phenylcyclohexa-1,4-diene
CID 22450605
1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane
CID 71245903
1-[2-[1-[2-(1-hydroxyethoxy)ethoxy]-4-phenylcyclohexa-2,5-dien-1-yl]oxyethoxy]ethanol
CID 18793721
3,3-dibromo-6-phenylcyclohexa-1,4-diene
CID 67389672
(4-phenylcyclohexa-2,5-dien-1-yl)benzene
CID 5248482
3-ethyl-3-methoxy-6-phenylcyclohexa-1,4-diene
CID 173009151
2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid
CID 70029586
benzyl 2-aminoacetate
CID 122130027
2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid
CID 126737100
benzyl 2-aminoacetate;hydrochloride
CID 11701227
cyclopenta-2,4-dien-1-ylbenzene
CID 10917557

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate?
The IUPAC name of [1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate (CID 137379360) is [1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate.
What is the SMILES notation for [1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate?
The canonical SMILES for [1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate is NCC(=O)OC1(OC(=O)CN)C=CC(c2ccccc2)C=C1.
What is the InChIKey of [1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate?
The InChIKey is PWRUDHOMUKMKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c17-10-14(19)21-16(22-15(20)11-18)8-6-13(7-9-16)12-4-2-1-3-5-12/h1-9,13H,10-11,17-18H2.
What are the key properties of [1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate?
[1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate has a molecular weight of 302.33 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate is sourced from PubChem (CID 137379360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).