benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate

C16H22N2O2 — CID 67355838

IUPACbenzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21
InChIInChI=1S/C16H22N2O2/c19-16(20-12-13-5-2-1-3-6-13)18-10-8-14-7-4-9-17-11-15(14)18/h1-3,5-6,14-15,17H,4,7-12H2/t14-,15-/m1/s1
InChIKeySPVCUIHUEABWQP-HUUCEWRRSA-N
MW274.36 g/mol
LogP2.40
Rot. Bonds2

About benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate

benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate (PubChem CID 67355838) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
PubChem CID67355838
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namebenzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21
InChIInChI=1S/C16H22N2O2/c19-16(20-12-13-5-2-1-3-6-13)18-10-8-14-7-4-9-17-11-15(14)18/h1-3,5-6,14-15,17H,4,7-12H2/t14-,15-/m1/s1
InChIKeySPVCUIHUEABWQP-HUUCEWRRSA-N
XLogP2.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 86222752
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 124679814
benzyl 5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 140713534
benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072579
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374
benzyl 4-pyrrolidin-2-ylpiperidine-1-carboxylate
CID 175106177
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
(3S,6R)-6-cyclobutyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 178194318

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
The IUPAC name of benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate (CID 67355838) is benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate.
What is the SMILES notation for benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
The canonical SMILES for benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21.
What is the InChIKey of benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
The InChIKey is SPVCUIHUEABWQP-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16(20-12-13-5-2-1-3-6-13)18-10-8-14-7-4-9-17-11-15(14)18/h1-3,5-6,14-15,17H,4,7-12H2/t14-,15-/m1/s1.
What are the key properties of benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate is sourced from PubChem (CID 67355838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).