benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate

C16H19N3O5 — CID 21309371

IUPACbenzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12
InChIInChI=1S/C16H19N3O5/c1-10(17-16(22)24-9-11-5-3-2-4-6-11)13(20)18-12-14(21)19-7-8-23-15(12)19/h2-6,10,12,15H,7-9H2,1H3,(H,17,22)(H,18,20)/t10-,12+,15+/m0/s1
InChIKeyPXXXOWPOTDGNEB-JVLSTEMRSA-N
MW333.34 g/mol
LogP-0.02
Rot. Bonds5

About benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate (PubChem CID 21309371) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate
PubChem CID21309371
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12
InChIInChI=1S/C16H19N3O5/c1-10(17-16(22)24-9-11-5-3-2-4-6-11)13(20)18-12-14(21)19-7-8-23-15(12)19/h2-6,10,12,15H,7-9H2,1H3,(H,17,22)(H,18,20)/t10-,12+,15+/m0/s1
InChIKeyPXXXOWPOTDGNEB-JVLSTEMRSA-N
XLogP-0.02
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate (CID 21309371) is benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate?
The InChIKey is PXXXOWPOTDGNEB-JVLSTEMRSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-10(17-16(22)24-9-11-5-3-2-4-6-11)13(20)18-12-14(21)19-7-8-23-15(12)19/h2-6,10,12,15H,7-9H2,1H3,(H,17,22)(H,18,20)/t10-,12+,15+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate has a molecular weight of 333.34 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 21309371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).