benzyl N-(2-phenylethoxycarbonylamino)carbamate

C17H18N2O4 — CID 57038582

IUPACbenzyl N-(2-phenylethoxycarbonylamino)carbamate
SMILESO=C(NNC(=O)OCc1ccccc1)OCCc1ccccc1
InChIInChI=1S/C17H18N2O4/c20-16(22-12-11-14-7-3-1-4-8-14)18-19-17(21)23-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)(H,19,21)
InChIKeyPEESDTWFVZNZRA-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.80
Rot. Bonds5

About benzyl N-(2-phenylethoxycarbonylamino)carbamate

benzyl N-(2-phenylethoxycarbonylamino)carbamate (PubChem CID 57038582) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is benzyl N-(2-phenylethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-phenylethoxycarbonylamino)carbamate
PubChem CID57038582
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namebenzyl N-(2-phenylethoxycarbonylamino)carbamate
SMILESO=C(NNC(=O)OCc1ccccc1)OCCc1ccccc1
InChIInChI=1S/C17H18N2O4/c20-16(22-12-11-14-7-3-1-4-8-14)18-19-17(21)23-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)(H,19,21)
InChIKeyPEESDTWFVZNZRA-UHFFFAOYSA-N
XLogP2.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-phenylethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-(2-phenylethoxycarbonylamino)carbamate (CID 57038582) is benzyl N-(2-phenylethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-(2-phenylethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-(2-phenylethoxycarbonylamino)carbamate is O=C(NNC(=O)OCc1ccccc1)OCCc1ccccc1.
What is the InChIKey of benzyl N-(2-phenylethoxycarbonylamino)carbamate?
The InChIKey is PEESDTWFVZNZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-16(22-12-11-14-7-3-1-4-8-14)18-19-17(21)23-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)(H,19,21).
What are the key properties of benzyl N-(2-phenylethoxycarbonylamino)carbamate?
benzyl N-(2-phenylethoxycarbonylamino)carbamate has a molecular weight of 314.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-phenylethoxycarbonylamino)carbamate is sourced from PubChem (CID 57038582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).