tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C29H44N4O3 — CID 46208234

IUPACtert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESC[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)cc2)CC1
InChIInChI=1S/C29H44N4O3/c1-22-6-5-16-32(22)25-11-17-30(18-12-25)23-7-9-24(10-8-23)33-21-15-29(26(33)34)13-19-31(20-14-29)27(35)36-28(2,3)4/h7-10,22,25H,5-6,11-21H2,1-4H3/t22-/m0/s1
InChIKeyICHIXQJTYIHTMW-QFIPXVFZSA-N
MW496.70 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 46208234) has the molecular formula C29H44N4O3 and a molecular weight of 496.70 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID46208234
Molecular FormulaC29H44N4O3
Molecular Weight496.70 g/mol
Exact Mass496.34
IUPAC Nametert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESC[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)cc2)CC1
InChIInChI=1S/C29H44N4O3/c1-22-6-5-16-32(22)25-11-17-30(18-12-25)23-7-9-24(10-8-23)33-21-15-29(26(33)34)13-19-31(20-14-29)27(35)36-28(2,3)4/h7-10,22,25H,5-6,11-21H2,1-4H3/t22-/m0/s1
InChIKeyICHIXQJTYIHTMW-QFIPXVFZSA-N
XLogP4.89
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 46234059
2-[2-fluoro-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 67424181
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 3-(2-methylpyrrolidin-1-yl)azetidine-1-carboxylate
CID 155344878
2-[4-[(1S,3S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 67479016
2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 46223711
tert-butyl (5S)-1-oxo-2-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 96531973
tert-butyl 2-(2-methyl-5-oxo-2H-furan-3-yl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 86709471
2-[4-[4-(2-propylpyrrolidin-1-yl)piperidin-1-yl]phenyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 46223243
2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234703
tert-butyl 2-(5-amino-3-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 171627167
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 46208234) is tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)cc2)CC1.
What is the InChIKey of tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ICHIXQJTYIHTMW-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H44N4O3/c1-22-6-5-16-32(22)25-11-17-30(18-12-25)23-7-9-24(10-8-23)33-21-15-29(26(33)34)13-19-31(20-14-29)27(35)36-28(2,3)4/h7-10,22,25H,5-6,11-21H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 496.70 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 46208234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).