methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate

C16H20N2O3 — CID 118164177

IUPACmethyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C16H20N2O3/c1-21-16(20)11-4-2-10(3-5-11)9-17-15(19)14-12-6-7-13(8-12)18-14/h2-5,12-14,18H,6-9H2,1H3,(H,17,19)/t12-,13-,14-/m1/s1
InChIKeyLSFHVPXEVUIXCF-MGPQQGTHSA-N
MW288.35 g/mol
LogP1.23
Rot. Bonds4

About methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate

methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate (PubChem CID 118164177) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate
PubChem CID118164177
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C16H20N2O3/c1-21-16(20)11-4-2-10(3-5-11)9-17-15(19)14-12-6-7-13(8-12)18-14/h2-5,12-14,18H,6-9H2,1H3,(H,17,19)/t12-,13-,14-/m1/s1
InChIKeyLSFHVPXEVUIXCF-MGPQQGTHSA-N
XLogP1.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(2-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 106739738
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
CID 145465923
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532
methyl 4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]benzoate
CID 81139605
methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate
CID 18084141
methyl 4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274724
methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate
CID 78981862
methyl 4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)arsanyl]methyl]benzoate
CID 87729043
methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109136126
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
4-(acetamidomethyl)-N-(8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 119456323

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate (CID 118164177) is methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate?
The InChIKey is LSFHVPXEVUIXCF-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-21-16(20)11-4-2-10(3-5-11)9-17-15(19)14-12-6-7-13(8-12)18-14/h2-5,12-14,18H,6-9H2,1H3,(H,17,19)/t12-,13-,14-/m1/s1.
What are the key properties of methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate?
methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate has a molecular weight of 288.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 118164177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).