tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate

C21H32N2O2 — CID 175662712

IUPACtert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC2N[C@@H](Cc3ccccc3)CC21
InChIInChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)23-13-9-5-8-12-18-19(23)15-17(22-18)14-16-10-6-4-7-11-16/h4,6-7,10-11,17-19,22H,5,8-9,12-15H2,1-3H3/t17-,18?,19?/m0/s1
InChIKeyNOJYRISKAIZCNH-VIQWUECVSA-N
MW344.50 g/mol
LogP4.14
Rot. Bonds2

About tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate

tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate (PubChem CID 175662712) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate
PubChem CID175662712
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC2N[C@@H](Cc3ccccc3)CC21
InChIInChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)23-13-9-5-8-12-18-19(23)15-17(22-18)14-16-10-6-4-7-11-16/h4,6-7,10-11,17-19,22H,5,8-9,12-15H2,1-3H3/t17-,18?,19?/m0/s1
InChIKeyNOJYRISKAIZCNH-VIQWUECVSA-N
XLogP4.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl (2S)-2-[(4R)-3-benzyl-2,5-dioxo-1,3-oxazolidin-4-yl]piperidine-1-carboxylate
CID 10785614
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-4-carboxylate
CID 118488087
tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
CID 15222507
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate (CID 175662712) is tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate is CC(C)(C)OC(=O)N1CCCCCC2N[C@@H](Cc3ccccc3)CC21.
What is the InChIKey of tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate?
The InChIKey is NOJYRISKAIZCNH-VIQWUECVSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-21(2,3)25-20(24)23-13-9-5-8-12-18-19(23)15-17(22-18)14-16-10-6-4-7-11-16/h4,6-7,10-11,17-19,22H,5,8-9,12-15H2,1-3H3/t17-,18?,19?/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate?
tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate is sourced from PubChem (CID 175662712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).