methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate

C16H19NO5 — CID 16759084

IUPACmethyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate
SMILESCOC(=O)NC(c1cccc(C)c1)[C@]1(C(C)=O)CCOC1=O
InChIInChI=1S/C16H19NO5/c1-10-5-4-6-12(9-10)13(17-15(20)21-3)16(11(2)18)7-8-22-14(16)19/h4-6,9,13H,7-8H2,1-3H3,(H,17,20)/t13?,16-/m1/s1
InChIKeyDMRVKMDMEMTDRX-FQNRMIAFSA-N
MW305.33 g/mol
LogP1.91
Rot. Bonds4

About methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate

methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate (PubChem CID 16759084) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate
PubChem CID16759084
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate
SMILESCOC(=O)NC(c1cccc(C)c1)[C@]1(C(C)=O)CCOC1=O
InChIInChI=1S/C16H19NO5/c1-10-5-4-6-12(9-10)13(17-15(20)21-3)16(11(2)18)7-8-22-14(16)19/h4-6,9,13H,7-8H2,1-3H3,(H,17,20)/t13?,16-/m1/s1
InChIKeyDMRVKMDMEMTDRX-FQNRMIAFSA-N
XLogP1.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate?
The IUPAC name of methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate (CID 16759084) is methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate?
The canonical SMILES for methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate is COC(=O)NC(c1cccc(C)c1)[C@]1(C(C)=O)CCOC1=O.
What is the InChIKey of methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate?
The InChIKey is DMRVKMDMEMTDRX-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10-5-4-6-12(9-10)13(17-15(20)21-3)16(11(2)18)7-8-22-14(16)19/h4-6,9,13H,7-8H2,1-3H3,(H,17,20)/t13?,16-/m1/s1.
What are the key properties of methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate?
methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate has a molecular weight of 305.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(3S)-3-acetyl-2-oxooxolan-3-yl]-(3-methylphenyl)methyl]carbamate is sourced from PubChem (CID 16759084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).