methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate

C15H19NO2 — CID 11043017

IUPACmethyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)N1Cc1ccccc1
InChIInChI=1S/C15H19NO2/c1-18-15(17)14-12-7-8-13(9-12)16(14)10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyLLDPTSDUUSECGZ-HZSPNIEDSA-N
MW245.32 g/mol
LogP2.21
Rot. Bonds3

About methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 11043017) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID11043017
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)N1Cc1ccccc1
InChIInChI=1S/C15H19NO2/c1-18-15(17)14-12-7-8-13(9-12)16(14)10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyLLDPTSDUUSECGZ-HZSPNIEDSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 164554356
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
CID 172724358
methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 101411862
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 121205295
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
CID 14762758

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 11043017) is methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@H]1[C@@H]2CC[C@@H](C2)N1Cc1ccccc1.
What is the InChIKey of methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is LLDPTSDUUSECGZ-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H19NO2/c1-18-15(17)14-12-7-8-13(9-12)16(14)10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 11043017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).