benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H25N3O2 — CID 69414258

IUPACbenzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@@H]2CC[C@H]1CC(CNc1ccncc1)C2
InChIInChI=1S/C21H25N3O2/c25-21(26-15-16-4-2-1-3-5-16)24-19-6-7-20(24)13-17(12-19)14-23-18-8-10-22-11-9-18/h1-5,8-11,17,19-20H,6-7,12-15H2,(H,22,23)/t17?,19-,20+
InChIKeyQCEDGQIWDFQRPF-CTXDPNEZSA-N
MW351.45 g/mol
LogP4.07
Rot. Bonds5

About benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 69414258) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID69414258
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Namebenzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@@H]2CC[C@H]1CC(CNc1ccncc1)C2
InChIInChI=1S/C21H25N3O2/c25-21(26-15-16-4-2-1-3-5-16)24-19-6-7-20(24)13-17(12-19)14-23-18-8-10-22-11-9-18/h1-5,8-11,17,19-20H,6-7,12-15H2,(H,22,23)/t17?,19-,20+
InChIKeyQCEDGQIWDFQRPF-CTXDPNEZSA-N
XLogP4.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10200197
benzyl 3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121186589
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 69414258) is benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCc1ccccc1)N1[C@@H]2CC[C@H]1CC(CNc1ccncc1)C2.
What is the InChIKey of benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QCEDGQIWDFQRPF-CTXDPNEZSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(26-15-16-4-2-1-3-5-16)24-19-6-7-20(24)13-17(12-19)14-23-18-8-10-22-11-9-18/h1-5,8-11,17,19-20H,6-7,12-15H2,(H,22,23)/t17?,19-,20+.
What are the key properties of benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 69414258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).