tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate

C27H43N3O2 — CID 164753842

IUPACtert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](c2ccc(N3CCCC4(CCN(C)CC4)C3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H43N3O2/c1-21-7-12-24(30(19-21)25(31)32-26(2,3)4)22-8-10-23(11-9-22)29-16-6-13-27(20-29)14-17-28(5)18-15-27/h8-11,21,24H,6-7,12-20H2,1-5H3/t21-,24+/m0/s1
InChIKeySOMFZNKQQPSQQZ-XUZZJYLKSA-N
MW441.66 g/mol
LogP5.71
Rot. Bonds2

About tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate

tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 164753842) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID164753842
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC Nametert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](c2ccc(N3CCCC4(CCN(C)CC4)C3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H43N3O2/c1-21-7-12-24(30(19-21)25(31)32-26(2,3)4)22-8-10-23(11-9-22)29-16-6-13-27(20-29)14-17-28(5)18-15-27/h8-11,21,24H,6-7,12-20H2,1-5H3/t21-,24+/m0/s1
InChIKeySOMFZNKQQPSQQZ-XUZZJYLKSA-N
XLogP5.71
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
CID 165080207
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
CID 164750810
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
tert-butyl (2S,5R)-5-methyl-2-(1H-pyrazol-4-yl)piperidine-1-carboxylate
CID 164752520
tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
CID 164753790
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 178005256
tert-butyl (2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;(1-methylcyclopropyl)-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]methanone
CID 175924708
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 175471046
tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
CID 175924754

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate (CID 164753842) is tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate is C[C@H]1CC[C@H](c2ccc(N3CCCC4(CCN(C)CC4)C3)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is SOMFZNKQQPSQQZ-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H43N3O2/c1-21-7-12-24(30(19-21)25(31)32-26(2,3)4)22-8-10-23(11-9-22)29-16-6-13-27(20-29)14-17-28(5)18-15-27/h8-11,21,24H,6-7,12-20H2,1-5H3/t21-,24+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate?
tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 441.66 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 164753842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).