butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate

C25H31NO2 — CID 146504655

IUPACbutyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc([C@H]3CC34CCNCC4)cc2)c(C)c1
InChIInChI=1S/C25H31NO2/c1-3-4-15-28-24(27)21-9-10-22(18(2)16-21)19-5-7-20(8-6-19)23-17-25(23)11-13-26-14-12-25/h5-10,16,23,26H,3-4,11-15,17H2,1-2H3/t23-/m1/s1
InChIKeyBHXSSYOQIFGDQO-HSZRJFAPSA-N
MW377.53 g/mol
LogP5.48
Rot. Bonds6

About butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate

butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate (PubChem CID 146504655) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate.

Molecular Properties

Compound Namebutyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate
PubChem CID146504655
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Namebutyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc([C@H]3CC34CCNCC4)cc2)c(C)c1
InChIInChI=1S/C25H31NO2/c1-3-4-15-28-24(27)21-9-10-22(18(2)16-21)19-5-7-20(8-6-19)23-17-25(23)11-13-26-14-12-25/h5-10,16,23,26H,3-4,11-15,17H2,1-2H3/t23-/m1/s1
InChIKeyBHXSSYOQIFGDQO-HSZRJFAPSA-N
XLogP5.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate?
The IUPAC name of butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate (CID 146504655) is butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate.
What is the SMILES notation for butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate?
The canonical SMILES for butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate is CCCCOC(=O)c1ccc(-c2ccc([C@H]3CC34CCNCC4)cc2)c(C)c1.
What is the InChIKey of butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate?
The InChIKey is BHXSSYOQIFGDQO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31NO2/c1-3-4-15-28-24(27)21-9-10-22(18(2)16-21)19-5-7-20(8-6-19)23-17-25(23)11-13-26-14-12-25/h5-10,16,23,26H,3-4,11-15,17H2,1-2H3/t23-/m1/s1.
What are the key properties of butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate?
butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate has a molecular weight of 377.53 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate is sourced from PubChem (CID 146504655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).