tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate

C27H32ClN3O2 — CID 166046296

IUPACtert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate
SMILES[C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)OC(C)(C)C)cc4)CC3)C[C@@H]2C)cc1Cl
InChIInChI=1S/C27H32ClN3O2/c1-19-17-27(18-31(19)22-10-11-24(29-5)23(28)16-22)12-14-30(15-13-27)21-8-6-20(7-9-21)25(32)33-26(2,3)4/h6-11,16,19H,12-15,17-18H2,1-4H3/t19-/m0/s1
InChIKeyRCLSTWDLQJDWSK-IBGZPJMESA-N
MW466.03 g/mol
LogP6.73
Rot. Bonds3

About tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate

tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate (PubChem CID 166046296) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate
PubChem CID166046296
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Nametert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate
SMILES[C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)OC(C)(C)C)cc4)CC3)C[C@@H]2C)cc1Cl
InChIInChI=1S/C27H32ClN3O2/c1-19-17-27(18-31(19)22-10-11-24(29-5)23(28)16-22)12-14-30(15-13-27)21-8-6-20(7-9-21)25(32)33-26(2,3)4/h6-11,16,19H,12-15,17-18H2,1-4H3/t19-/m0/s1
InChIKeyRCLSTWDLQJDWSK-IBGZPJMESA-N
XLogP6.73
TPSA37.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate 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 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate
CID 171719635
tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate
CID 156663186
5-[3-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-4-yl]amino]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171719638
5-[3-[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperidin-4-yl]oxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171719597
5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166046302
5-[4-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166045920
5-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 166046109
5-[3-[[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171719613
2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid
CID 174240882
2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 164919609
2-chloro-4-[3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 174240877
2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine
CID 156709690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate?
The IUPAC name of tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate (CID 166046296) is tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate?
The canonical SMILES for tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate is [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)OC(C)(C)C)cc4)CC3)C[C@@H]2C)cc1Cl.
What is the InChIKey of tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate?
The InChIKey is RCLSTWDLQJDWSK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-19-17-27(18-31(19)22-10-11-24(29-5)23(28)16-22)12-14-30(15-13-27)21-8-6-20(7-9-21)25(32)33-26(2,3)4/h6-11,16,19H,12-15,17-18H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate?
tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate has a molecular weight of 466.03 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate is sourced from PubChem (CID 166046296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).