3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

C19H22BrNO3 — CID 67996364

IUPAC3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESO=C1CCC2(CC1)CCN(C(c1ccc(Br)cc1)C1CC1)C(=O)O2
InChIInChI=1S/C19H22BrNO3/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/h3-6,13,17H,1-2,7-12H2
InChIKeyPNLPYMQZYRLMIP-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.62
Rot. Bonds3

About 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (PubChem CID 67996364) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.

Molecular Properties

Compound Name3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
PubChem CID67996364
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESO=C1CCC2(CC1)CCN(C(c1ccc(Br)cc1)C1CC1)C(=O)O2
InChIInChI=1S/C19H22BrNO3/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/h3-6,13,17H,1-2,7-12H2
InChIKeyPNLPYMQZYRLMIP-UHFFFAOYSA-N
XLogP4.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The IUPAC name of 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (CID 67996364) is 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.
What is the SMILES notation for 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The canonical SMILES for 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is O=C1CCC2(CC1)CCN(C(c1ccc(Br)cc1)C1CC1)C(=O)O2.
What is the InChIKey of 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The InChIKey is PNLPYMQZYRLMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/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/h3-6,13,17H,1-2,7-12H2.
What are the key properties of 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione has a molecular weight of 392.29 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is sourced from PubChem (CID 67996364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).