benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate

C16H18N2O4 — CID 10040580

IUPACbenzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1O[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H18N2O4/c1-11(15(19)18-13-7-8-14(9-13)22-18)17-16(20)21-10-12-5-3-2-4-6-12/h2-8,11,13-14H,9-10H2,1H3,(H,17,20)/t11-,13-,14+/m0/s1
InChIKeyUEXYRLICAZSHRW-FPMFFAJLSA-N
MW302.33 g/mol
LogP1.77
Rot. Bonds4

About benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 10040580) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate
PubChem CID10040580
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namebenzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1O[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H18N2O4/c1-11(15(19)18-13-7-8-14(9-13)22-18)17-16(20)21-10-12-5-3-2-4-6-12/h2-8,11,13-14H,9-10H2,1H3,(H,17,20)/t11-,13-,14+/m0/s1
InChIKeyUEXYRLICAZSHRW-FPMFFAJLSA-N
XLogP1.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate (CID 10040580) is benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N1O[C@@H]2C=C[C@H]1C2.
What is the InChIKey of benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is UEXYRLICAZSHRW-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(15(19)18-13-7-8-14(9-13)22-18)17-16(20)21-10-12-5-3-2-4-6-12/h2-8,11,13-14H,9-10H2,1H3,(H,17,20)/t11-,13-,14+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 302.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10040580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).