(3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one

C17H17NO3 — CID 171394255

IUPAC(3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one
SMILESCOc1ccc(N[C@]2(c3ccccc3)CCOC2=O)cc1
InChIInChI=1S/C17H17NO3/c1-20-15-9-7-14(8-10-15)18-17(11-12-21-16(17)19)13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3/t17-/m0/s1
InChIKeyMXSWSVUCMBYXLA-KRWDZBQOSA-N
MW283.33 g/mol
LogP2.95
Rot. Bonds4

About (3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one

(3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one (PubChem CID 171394255) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one
PubChem CID171394255
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one
SMILESCOc1ccc(N[C@]2(c3ccccc3)CCOC2=O)cc1
InChIInChI=1S/C17H17NO3/c1-20-15-9-7-14(8-10-15)18-17(11-12-21-16(17)19)13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3/t17-/m0/s1
InChIKeyMXSWSVUCMBYXLA-KRWDZBQOSA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one?
The IUPAC name of (3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one (CID 171394255) is (3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one.
What is the SMILES notation for (3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one?
The canonical SMILES for (3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one is COc1ccc(N[C@]2(c3ccccc3)CCOC2=O)cc1.
What is the InChIKey of (3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one?
The InChIKey is MXSWSVUCMBYXLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-15-9-7-14(8-10-15)18-17(11-12-21-16(17)19)13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one?
(3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one has a molecular weight of 283.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one is sourced from PubChem (CID 171394255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).