3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one

C20H27NO3 — CID 67996770

IUPAC3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(C2CC2)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C20H27NO3/c1-14(15-2-4-16(5-3-15)17-6-7-17)21-13-12-20(24-19(21)23)10-8-18(22)9-11-20/h2-5,14,17-18,22H,6-13H2,1H3/t14-,18?,20?/m0/s1
InChIKeyWRMWLEQUISNYHQ-KLOIUYPJSA-N
MW329.44 g/mol
LogP4.14
Rot. Bonds3

About 3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one

3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996770) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996770
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(C2CC2)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C20H27NO3/c1-14(15-2-4-16(5-3-15)17-6-7-17)21-13-12-20(24-19(21)23)10-8-18(22)9-11-20/h2-5,14,17-18,22H,6-13H2,1H3/t14-,18?,20?/m0/s1
InChIKeyWRMWLEQUISNYHQ-KLOIUYPJSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996770) is 3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is C[C@@H](c1ccc(C2CC2)cc1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is WRMWLEQUISNYHQ-KLOIUYPJSA-N. The full InChI is InChI=1S/C20H27NO3/c1-14(15-2-4-16(5-3-15)17-6-7-17)21-13-12-20(24-19(21)23)10-8-18(22)9-11-20/h2-5,14,17-18,22H,6-13H2,1H3/t14-,18?,20?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 329.44 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).