benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H38N2O8 — CID 51030345

IUPACbenzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)[C@H](C1CC2CCC(C1)N2C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H38N2O8/c1-31(2,3)41-30(37)33(29(36)40-20-22-13-9-6-10-14-22)26(27(34)38-4)23-17-24-15-16-25(18-23)32(24)28(35)39-19-21-11-7-5-8-12-21/h5-14,23-26H,15-20H2,1-4H3/t23?,24?,25?,26-/m0/s1
InChIKeyUXHSJTQYULRZTM-ILVMPNSOSA-N
MW566.65 g/mol
LogP5.68
Rot. Bonds7

About benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 51030345) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID51030345
Molecular FormulaC31H38N2O8
Molecular Weight566.65 g/mol
Exact Mass566.26
IUPAC Namebenzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)[C@H](C1CC2CCC(C1)N2C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H38N2O8/c1-31(2,3)41-30(37)33(29(36)40-20-22-13-9-6-10-14-22)26(27(34)38-4)23-17-24-15-16-25(18-23)32(24)28(35)39-19-21-11-7-5-8-12-21/h5-14,23-26H,15-20H2,1-4H3/t23?,24?,25?,26-/m0/s1
InChIKeyUXHSJTQYULRZTM-ILVMPNSOSA-N
XLogP5.68
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate
CID 167690175
benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59575641
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162235352
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
benzyl 3-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68795353
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 51030345) is benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)[C@H](C1CC2CCC(C1)N2C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UXHSJTQYULRZTM-ILVMPNSOSA-N. The full InChI is InChI=1S/C31H38N2O8/c1-31(2,3)41-30(37)33(29(36)40-20-22-13-9-6-10-14-22)26(27(34)38-4)23-17-24-15-16-25(18-23)32(24)28(35)39-19-21-11-7-5-8-12-21/h5-14,23-26H,15-20H2,1-4H3/t23?,24?,25?,26-/m0/s1.
What are the key properties of benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 566.65 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 51030345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).