methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate

C25H31NO2 — CID 59416862

IUPACmethyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate
SMILESCOC(=O)CCCN(C)C1CCC2(Cc3ccccc3Cc3ccccc32)C1
InChIInChI=1S/C25H31NO2/c1-26(15-7-12-24(27)28-2)22-13-14-25(18-22)17-21-10-4-3-8-19(21)16-20-9-5-6-11-23(20)25/h3-6,8-11,22H,7,12-18H2,1-2H3
InChIKeyYJBBCVOBJNGJAQ-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.51
Rot. Bonds5

About methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate

methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate (PubChem CID 59416862) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate
PubChem CID59416862
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Namemethyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate
SMILESCOC(=O)CCCN(C)C1CCC2(Cc3ccccc3Cc3ccccc32)C1
InChIInChI=1S/C25H31NO2/c1-26(15-7-12-24(27)28-2)22-13-14-25(18-22)17-21-10-4-3-8-19(21)16-20-9-5-6-11-23(20)25/h3-6,8-11,22H,7,12-18H2,1-2H3
InChIKeyYJBBCVOBJNGJAQ-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate with MolForge

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Related Compounds

4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid
CID 59416846
N,N-dimethylspiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-amine
CID 25182824
methyl 4-[methyl-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]butanoate
CID 124564597
methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-ylazetidine-3-carboxylate
CID 59416843
methyl 5-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pentanoate
CID 100664309
methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 59416864
methyl 4-[(2-hydroxycyclohexyl)-methylamino]butanoate
CID 62013260
methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride
CID 70135287
methyl 4-[methyl-(3-methylcyclohexyl)amino]butanoate
CID 61446295
methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate
CID 62013452
methyl 5-(2,3-dihydro-1H-inden-2-ylamino)pentanoate
CID 171725916
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate?
The IUPAC name of methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate (CID 59416862) is methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate is COC(=O)CCCN(C)C1CCC2(Cc3ccccc3Cc3ccccc32)C1.
What is the InChIKey of methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate?
The InChIKey is YJBBCVOBJNGJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-26(15-7-12-24(27)28-2)22-13-14-25(18-22)17-21-10-4-3-8-19(21)16-20-9-5-6-11-23(20)25/h3-6,8-11,22H,7,12-18H2,1-2H3.
What are the key properties of methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate?
methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate has a molecular weight of 377.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate is sourced from PubChem (CID 59416862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).