(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate

C15H19NO2 — CID 140794849

IUPAC(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate
SMILESCCC(=O)OC1C2CN(Cc3ccccc3)CC21
InChIInChI=1S/C15H19NO2/c1-2-14(17)18-15-12-9-16(10-13(12)15)8-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3
InChIKeyRDLLFSNJWYPJDG-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.07
Rot. Bonds4

About (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate

(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate (PubChem CID 140794849) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate.

Molecular Properties

Compound Name(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate
PubChem CID140794849
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate
SMILESCCC(=O)OC1C2CN(Cc3ccccc3)CC21
InChIInChI=1S/C15H19NO2/c1-2-14(17)18-15-12-9-16(10-13(12)15)8-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3
InChIKeyRDLLFSNJWYPJDG-UHFFFAOYSA-N
XLogP2.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
2-(3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)butanoic acid
CID 18670621
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
[(3S,5R)-1-benzyl-5-methylpiperidin-3-yl] carbamate
CID 90281726
1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
CID 170701764
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832
N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate?
The IUPAC name of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate (CID 140794849) is (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate.
What is the SMILES notation for (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate?
The canonical SMILES for (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate is CCC(=O)OC1C2CN(Cc3ccccc3)CC21.
What is the InChIKey of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate?
The InChIKey is RDLLFSNJWYPJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-14(17)18-15-12-9-16(10-13(12)15)8-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3.
What are the key properties of (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate?
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate has a molecular weight of 245.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate is sourced from PubChem (CID 140794849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).