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

C19H24BrNO3 — CID 56595757

IUPAC3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCC(O)CC2)CCN1C(c1ccc(Br)cc1)C1CC1
InChIInChI=1S/C19H24BrNO3/c20-15-5-3-14(4-6-15)17(13-1-2-13)21-12-11-19(24-18(21)23)9-7-16(22)8-10-19/h3-6,13,16-17,22H,1-2,7-12H2
InChIKeyQSJNWMVHCXJEGV-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.42
Rot. Bonds3

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

3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 56595757) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID56595757
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Name3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCC(O)CC2)CCN1C(c1ccc(Br)cc1)C1CC1
InChIInChI=1S/C19H24BrNO3/c20-15-5-3-14(4-6-15)17(13-1-2-13)21-12-11-19(24-18(21)23)9-7-16(22)8-10-19/h3-6,13,16-17,22H,1-2,7-12H2
InChIKeyQSJNWMVHCXJEGV-UHFFFAOYSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-(4-bromophenyl)ethyl]-1'-hydroxyspiro[1,3-oxazinane-6,4'-adamantane]-2-one
CID 56595756
3-[2-(4-Bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56595803
3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56596486
(3R,5S)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
CID 56596488
9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67995930
(3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
CID 67995995
9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996317
3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996350
3-[(S)-(4-Bromo-phenyl)-cyclopropyl-methyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996364
9-hydroxy-3-[(1S)-1-phenylethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996398
3-[1-(4-Bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996454
3-[(1S)-1-(4-bromophenyl)ethyl]-9-(hydroxymethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996494

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 56595757) is 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is O=C1OC2(CCC(O)CC2)CCN1C(c1ccc(Br)cc1)C1CC1.
What is the InChIKey of 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is QSJNWMVHCXJEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3/c20-15-5-3-14(4-6-15)17(13-1-2-13)21-12-11-19(24-18(21)23)9-7-16(22)8-10-19/h3-6,13,16-17,22H,1-2,7-12H2.
What are the key properties of 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 394.31 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 56595757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).