benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate

C18H22N2O3 — CID 101152603

IUPACbenzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate
SMILESC=CCN1C(=O)[C@@H]([C@H](C)NC(=O)OCc2ccccc2)[C@@H]1C=C
InChIInChI=1S/C18H22N2O3/c1-4-11-20-15(5-2)16(17(20)21)13(3)19-18(22)23-12-14-9-7-6-8-10-14/h4-10,13,15-16H,1-2,11-12H2,3H3,(H,19,22)/t13-,15-,16-/m0/s1
InChIKeyYEMCWNWKOKNGNM-BPUTZDHNSA-N
MW314.38 g/mol
LogP2.50
Rot. Bonds7

About benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate

benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate (PubChem CID 101152603) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate
PubChem CID101152603
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Namebenzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate
SMILESC=CCN1C(=O)[C@@H]([C@H](C)NC(=O)OCc2ccccc2)[C@@H]1C=C
InChIInChI=1S/C18H22N2O3/c1-4-11-20-15(5-2)16(17(20)21)13(3)19-18(22)23-12-14-9-7-6-8-10-14/h4-10,13,15-16H,1-2,11-12H2,3H3,(H,19,22)/t13-,15-,16-/m0/s1
InChIKeyYEMCWNWKOKNGNM-BPUTZDHNSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate with MolForge

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Related Compounds

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Benzyl n-[(2s)-4-methyl-1-[[(2r)-4-methyl-1-[[(2s)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
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benzyl N-[(1S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)carbamoyl]-3-methylbutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate (CID 101152603) is benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate is C=CCN1C(=O)[C@@H]([C@H](C)NC(=O)OCc2ccccc2)[C@@H]1C=C.
What is the InChIKey of benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate?
The InChIKey is YEMCWNWKOKNGNM-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-11-20-15(5-2)16(17(20)21)13(3)19-18(22)23-12-14-9-7-6-8-10-14/h4-10,13,15-16H,1-2,11-12H2,3H3,(H,19,22)/t13-,15-,16-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate?
benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate has a molecular weight of 314.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(2S,3S)-2-ethenyl-4-oxo-1-prop-2-enylazetidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 101152603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).