[4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

C19H19NO4 — CID 118719978

IUPAC[4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESCc1ccc(-c2ccc(COC(=O)N[C@H]3C(=O)O[C@H]3C)cc2)cc1
InChIInChI=1S/C19H19NO4/c1-12-3-7-15(8-4-12)16-9-5-14(6-10-16)11-23-19(22)20-17-13(2)24-18(17)21/h3-10,13,17H,11H2,1-2H3,(H,20,22)/t13-,17+/m0/s1
InChIKeyPDWAHCFYZVBFAQ-SUMWQHHRSA-N
MW325.36 g/mol
LogP3.20
Rot. Bonds4

About [4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

[4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 118719978) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID118719978
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESCc1ccc(-c2ccc(COC(=O)N[C@H]3C(=O)O[C@H]3C)cc2)cc1
InChIInChI=1S/C19H19NO4/c1-12-3-7-15(8-4-12)16-9-5-14(6-10-16)11-23-19(22)20-17-13(2)24-18(17)21/h3-10,13,17H,11H2,1-2H3,(H,20,22)/t13-,17+/m0/s1
InChIKeyPDWAHCFYZVBFAQ-SUMWQHHRSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of [4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 118719978) is [4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for [4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is Cc1ccc(-c2ccc(COC(=O)N[C@H]3C(=O)O[C@H]3C)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is PDWAHCFYZVBFAQ-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-3-7-15(8-4-12)16-9-5-14(6-10-16)11-23-19(22)20-17-13(2)24-18(17)21/h3-10,13,17H,11H2,1-2H3,(H,20,22)/t13-,17+/m0/s1.
What are the key properties of [4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
[4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 325.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 118719978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).