benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H21N3O3 — CID 171674676

IUPACbenzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(NC1CNC1)C1[C@H]2CN(C(=O)OCc3ccccc3)C[C@H]12
InChIInChI=1S/C17H21N3O3/c21-16(19-12-6-18-7-12)15-13-8-20(9-14(13)15)17(22)23-10-11-4-2-1-3-5-11/h1-5,12-15,18H,6-10H2,(H,19,21)/t13-,14-/m0/s1
InChIKeyZPCSLAHNVYUMDI-KBPBESRZSA-N
MW315.37 g/mol
LogP0.59
Rot. Bonds4

About benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 171674676) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID171674676
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namebenzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(NC1CNC1)C1[C@H]2CN(C(=O)OCc3ccccc3)C[C@H]12
InChIInChI=1S/C17H21N3O3/c21-16(19-12-6-18-7-12)15-13-8-20(9-14(13)15)17(22)23-10-11-4-2-1-3-5-11/h1-5,12-15,18H,6-10H2,(H,19,21)/t13-,14-/m0/s1
InChIKeyZPCSLAHNVYUMDI-KBPBESRZSA-N
XLogP0.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol
CID 163694092
CID 158277695
CID 158277695
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 160666818
benzyl 3-(oxetan-3-ylcarbamoyl)azetidine-1-carboxylate
CID 142435325
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
CID 162343225
benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 27281884
benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70969256

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 171674676) is benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(NC1CNC1)C1[C@H]2CN(C(=O)OCc3ccccc3)C[C@H]12.
What is the InChIKey of benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ZPCSLAHNVYUMDI-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-16(19-12-6-18-7-12)15-13-8-20(9-14(13)15)17(22)23-10-11-4-2-1-3-5-11/h1-5,12-15,18H,6-10H2,(H,19,21)/t13-,14-/m0/s1.
What are the key properties of benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 171674676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).