tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate

C23H39N3O3 — CID 123477221

IUPACtert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(N3C(=O)C[C@@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C23H39N3O3/c1-23(2,3)29-22(28)25-14-8-18(9-15-25)24-12-10-19(11-13-24)26-20-7-5-4-6-17(20)16-21(26)27/h17-20H,4-16H2,1-3H3/t17-,20-/m0/s1
InChIKeyCKJBBTBYAUPBMU-PXNSSMCTSA-N
MW405.58 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 123477221) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID123477221
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Nametert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(N3C(=O)C[C@@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C23H39N3O3/c1-23(2,3)29-22(28)25-14-8-18(9-15-25)24-12-10-19(11-13-24)26-20-7-5-4-6-17(20)16-21(26)27/h17-20H,4-16H2,1-3H3/t17-,20-/m0/s1
InChIKeyCKJBBTBYAUPBMU-PXNSSMCTSA-N
XLogP3.64
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate
CID 161124344
tert-butyl 4-(1-cyclobutylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 86608801
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate
CID 157175126
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidine-1-carboxylate
CID 67052687
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
CID 163284820
tert-butyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpiperidine-1-carboxylate
CID 167801897
tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate
CID 126838287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate (CID 123477221) is tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(N3C(=O)C[C@@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is CKJBBTBYAUPBMU-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H39N3O3/c1-23(2,3)29-22(28)25-14-8-18(9-15-25)24-12-10-19(11-13-24)26-20-7-5-4-6-17(20)16-21(26)27/h17-20H,4-16H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 405.58 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123477221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).