benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

C14H17NO3 — CID 166058020

IUPACbenzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1CC2O
InChIInChI=1S/C14H17NO3/c16-13-7-12-6-11(13)8-15(12)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12-,13?/m0/s1
InChIKeyMBWICDZTOSCKLV-VYAYZGMFSA-N
MW247.29 g/mol
LogP1.78
Rot. Bonds2

About benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166058020) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID166058020
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1CC2O
InChIInChI=1S/C14H17NO3/c16-13-7-12-6-11(13)8-15(12)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12-,13?/m0/s1
InChIKeyMBWICDZTOSCKLV-VYAYZGMFSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158562234
benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 15428541
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66592753
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 129379581
benzyl 2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 57474919
2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191790

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 166058020) is benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is O=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1CC2O.
What is the InChIKey of benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MBWICDZTOSCKLV-VYAYZGMFSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13-7-12-6-11(13)8-15(12)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12-,13?/m0/s1.
What are the key properties of benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166058020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).