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

C18H24BrNO3 — CID 67996494

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(CO)CC2)OC1=O
InChIInChI=1S/C18H24BrNO3/c1-13(15-2-4-16(19)5-3-15)20-11-10-18(23-17(20)22)8-6-14(12-21)7-9-18/h2-5,13-14,21H,6-12H2,1H3/t13-,14?,18?/m0/s1
InChIKeyVCHYATQYXUEHOP-VNSJNIRKSA-N
MW382.30 g/mol
LogP4.27
Rot. Bonds3

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

3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996494) has the molecular formula C18H24BrNO3 and a molecular weight of 382.30 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996494
Molecular FormulaC18H24BrNO3
Molecular Weight382.30 g/mol
Exact Mass381.09
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(CO)CC2)OC1=O
InChIInChI=1S/C18H24BrNO3/c1-13(15-2-4-16(19)5-3-15)20-11-10-18(23-17(20)22)8-6-14(12-21)7-9-18/h2-5,13-14,21H,6-12H2,1H3/t13-,14?,18?/m0/s1
InChIKeyVCHYATQYXUEHOP-VNSJNIRKSA-N
XLogP4.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.27
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-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996494) is 3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one is C[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(CO)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is VCHYATQYXUEHOP-VNSJNIRKSA-N. The full InChI is InChI=1S/C18H24BrNO3/c1-13(15-2-4-16(19)5-3-15)20-11-10-18(23-17(20)22)8-6-14(12-21)7-9-18/h2-5,13-14,21H,6-12H2,1H3/t13-,14?,18?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 382.30 g/mol, XLogP of 4.27, 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-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).