benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate

C19H22N2O2S — CID 124864025

IUPACbenzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NCc1nccs1
InChIInChI=1S/C19H22N2O2S/c22-19(23-12-13-4-2-1-3-5-13)17-14-6-7-15(10-14)18(17)21-11-16-20-8-9-24-16/h1-5,8-9,14-15,17-18,21H,6-7,10-12H2/t14-,15-,17+,18+/m0/s1
InChIKeyVVXDJTUWUJQRGB-CWLKWCNXSA-N
MW342.46 g/mol
LogP3.39
Rot. Bonds6

About benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate

benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124864025) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID124864025
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Namebenzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NCc1nccs1
InChIInChI=1S/C19H22N2O2S/c22-19(23-12-13-4-2-1-3-5-13)17-14-6-7-15(10-14)18(17)21-11-16-20-8-9-24-16/h1-5,8-9,14-15,17-18,21H,6-7,10-12H2/t14-,15-,17+,18+/m0/s1
InChIKeyVVXDJTUWUJQRGB-CWLKWCNXSA-N
XLogP3.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124864213
benzyl (1S,2R,3R,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124864215
benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860302
benzyl (1S,2R,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860303
benzyl (1S,2R,3R,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860304
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124848495
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
ethyl (1S,2R,3S,4R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 66658077
methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 124866147
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate (CID 124864025) is benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NCc1nccs1.
What is the InChIKey of benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VVXDJTUWUJQRGB-CWLKWCNXSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-19(23-12-13-4-2-1-3-5-13)17-14-6-7-15(10-14)18(17)21-11-16-20-8-9-24-16/h1-5,8-9,14-15,17-18,21H,6-7,10-12H2/t14-,15-,17+,18+/m0/s1.
What are the key properties of benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate?
benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124864025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).