2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate

C16H23N3O2 — CID 90474354

IUPAC2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate
SMILESCN1C[C@H]2CC[C@@H](C1)N2CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C16H23N3O2/c1-18-10-14-6-7-15(11-18)19(14)8-9-21-16(20)12-2-4-13(17)5-3-12/h2-5,14-15H,6-11,17H2,1H3/t14-,15+
InChIKeySYVNKOFCGRDUIF-GASCZTMLSA-N
MW289.38 g/mol
LogP1.20
Rot. Bonds4

About 2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate

2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate (PubChem CID 90474354) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate.

Molecular Properties

Compound Name2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate
PubChem CID90474354
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate
SMILESCN1C[C@H]2CC[C@@H](C1)N2CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C16H23N3O2/c1-18-10-14-6-7-15(11-18)19(14)8-9-21-16(20)12-2-4-13(17)5-3-12/h2-5,14-15H,6-11,17H2,1H3/t14-,15+
InChIKeySYVNKOFCGRDUIF-GASCZTMLSA-N
XLogP1.20
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709
2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethyl 2,2-diphenylacetate
CID 71439184
2-cyclohexylethyl 4-aminobenzoate
CID 114192361
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
2-(2-oxoimidazolidin-1-yl)ethyl 4-aminobenzoate
CID 61321753
azane;butyl 4-aminobenzoate
CID 175088613
ethyl 4-aminobenzoate
CID 2337
3-(4-aminobenzoyl)oxybutyl 4-aminobenzoate
CID 13188750
3-hydroxypentyl 4-aminobenzoate
CID 142742949
(1-ethylpyrrolidin-3-yl) 4-aminobenzoate
CID 117066621
2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
CID 131860391

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate?
The IUPAC name of 2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate (CID 90474354) is 2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate.
What is the SMILES notation for 2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate?
The canonical SMILES for 2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate is CN1C[C@H]2CC[C@@H](C1)N2CCOC(=O)c1ccc(N)cc1.
What is the InChIKey of 2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate?
The InChIKey is SYVNKOFCGRDUIF-GASCZTMLSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-10-14-6-7-15(11-18)19(14)8-9-21-16(20)12-2-4-13(17)5-3-12/h2-5,14-15H,6-11,17H2,1H3/t14-,15+.
What are the key properties of 2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate?
2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate has a molecular weight of 289.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate is sourced from PubChem (CID 90474354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).