8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C21H28N2O6 — CID 171936778

IUPAC8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NC(=O)OCc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)23-15-9-10-16(23)12-21(11-15,17(24)25)22-18(26)28-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeySMKFOEDLRJJUHN-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.30
Rot. Bonds4

About 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 171936778) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID171936778
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NC(=O)OCc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)23-15-9-10-16(23)12-21(11-15,17(24)25)22-18(26)28-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeySMKFOEDLRJJUHN-UHFFFAOYSA-N
XLogP3.30
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171328280
9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936572
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824
7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 171951087
tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959646
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
9H-fluoren-9-ylmethyl 3-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936586
9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936751
tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 86620208

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 171936778) is 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC(C)(C)OC(=O)N1C2CCC1CC(NC(=O)OCc1ccccc1)(C(=O)O)C2.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is SMKFOEDLRJJUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)23-15-9-10-16(23)12-21(11-15,17(24)25)22-18(26)28-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 404.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 171936778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).