[3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate

C17H21NO5 — CID 126714970

IUPAC[3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)C1NC(=O)OC1(CCCc2ccccc2)COC1
InChIInChI=1S/C17H21NO5/c1-12-14(15(19)22-12)18-16(20)23-17(10-21-11-17)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,20)/t12-,14?/m0/s1
InChIKeyXVVQASSPQXVWTP-NBFOIZRFSA-N
MW319.36 g/mol
LogP1.82
Rot. Bonds6

About [3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate

[3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 126714970) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name[3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID126714970
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)C1NC(=O)OC1(CCCc2ccccc2)COC1
InChIInChI=1S/C17H21NO5/c1-12-14(15(19)22-12)18-16(20)23-17(10-21-11-17)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,20)/t12-,14?/m0/s1
InChIKeyXVVQASSPQXVWTP-NBFOIZRFSA-N
XLogP1.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of [3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 126714970) is [3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for [3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for [3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate is C[C@@H]1OC(=O)C1NC(=O)OC1(CCCc2ccccc2)COC1.
What is the InChIKey of [3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is XVVQASSPQXVWTP-NBFOIZRFSA-N. The full InChI is InChI=1S/C17H21NO5/c1-12-14(15(19)22-12)18-16(20)23-17(10-21-11-17)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,20)/t12-,14?/m0/s1.
What are the key properties of [3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate?
[3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 319.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-phenylpropyl)oxetan-3-yl] N-[(2S)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 126714970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).