tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate

C20H26N2O5 — CID 86620208

IUPACtert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2CC1CC[C@@H]2NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O5/c1-20(2,3)27-19(25)22-14-9-10-16(15(11-14)17(22)23)21-18(24)26-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,21,24)/t14?,15-,16+/m1/s1
InChIKeyHGNXRTOUUOHZEO-JAIYHHTPSA-N
MW374.44 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate

tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 86620208) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID86620208
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nametert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2CC1CC[C@@H]2NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O5/c1-20(2,3)27-19(25)22-14-9-10-16(15(11-14)17(22)23)21-18(24)26-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,21,24)/t14?,15-,16+/m1/s1
InChIKeyHGNXRTOUUOHZEO-JAIYHHTPSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 69039582
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol
CID 161468065
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate (CID 86620208) is tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2CC1CC[C@@H]2NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is HGNXRTOUUOHZEO-JAIYHHTPSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-20(2,3)27-19(25)22-14-9-10-16(15(11-14)17(22)23)21-18(24)26-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,21,24)/t14?,15-,16+/m1/s1.
What are the key properties of tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 86620208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).