9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

C18H25BrN2O3 — CID 77454703

IUPAC9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCC(c1ccc(Br)cc1)N1CCC2(CCC(C(N)O)CC2)OC1=O
InChIInChI=1S/C18H25BrN2O3/c1-12(13-2-4-15(19)5-3-13)21-11-10-18(24-17(21)23)8-6-14(7-9-18)16(20)22/h2-5,12,14,16,22H,6-11,20H2,1H3
InChIKeyYAJPBBWILNGUKG-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.56
Rot. Bonds3

About 9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 77454703) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is 9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID77454703
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Name9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCC(c1ccc(Br)cc1)N1CCC2(CCC(C(N)O)CC2)OC1=O
InChIInChI=1S/C18H25BrN2O3/c1-12(13-2-4-15(19)5-3-13)21-11-10-18(24-17(21)23)8-6-14(7-9-18)16(20)22/h2-5,12,14,16,22H,6-11,20H2,1H3
InChIKeyYAJPBBWILNGUKG-UHFFFAOYSA-N
XLogP3.56
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 162243349
ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
CID 77394129
3-[(1S)-1-(4-aminophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 70652584
9-hydroxy-3-(1-phenylethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996360
3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56595757
9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996624
9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 123341907
3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68724989
(3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one
CID 67995868
3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 56595801
4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile
CID 77394126
9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 160709287

Frequently Asked Questions

What is the IUPAC name of 9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 77454703) is 9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is CC(c1ccc(Br)cc1)N1CCC2(CCC(C(N)O)CC2)OC1=O.
What is the InChIKey of 9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is YAJPBBWILNGUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-12(13-2-4-15(19)5-3-13)21-11-10-18(24-17(21)23)8-6-14(7-9-18)16(20)22/h2-5,12,14,16,22H,6-11,20H2,1H3.
What are the key properties of 9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 397.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 77454703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).