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

C43H55N3O6 — CID 162235352

IUPACbenzyl 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
SMILESCC(C)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.C[C@@H](NC(=O)OCc1ccccc1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O4.C18H25NO2/c1-18(26-24(28)30-16-19-8-4-2-5-9-19)21-14-22-12-13-23(15-21)27(22)25(29)31-17-20-10-6-3-7-11-20;1-13(2)15-10-16-8-9-17(11-15)19(16)18(20)21-12-14-6-4-3-5-7-14/h2-11,18,21-23H,12-17H2,1H3,(H,26,28);3-7,13,15-17H,8-12H2,1-2H3/t18-,21?,22?,23?;/m1./s1
InChIKeyZVZHBKZECQFVGY-BHCWFFMGSA-N
MW709.93 g/mol
LogP9.10
Rot. Bonds9

About 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

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 (PubChem CID 162235352) has the molecular formula C43H55N3O6 and a molecular weight of 709.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID162235352
Molecular FormulaC43H55N3O6
Molecular Weight709.93 g/mol
Exact Mass709.41
IUPAC Namebenzyl 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
SMILESCC(C)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.C[C@@H](NC(=O)OCc1ccccc1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O4.C18H25NO2/c1-18(26-24(28)30-16-19-8-4-2-5-9-19)21-14-22-12-13-23(15-21)27(22)25(29)31-17-20-10-6-3-7-11-20;1-13(2)15-10-16-8-9-17(11-15)19(16)18(20)21-12-14-6-4-3-5-7-14/h2-11,18,21-23H,12-17H2,1H3,(H,26,28);3-7,13,15-17H,8-12H2,1-2H3/t18-,21?,22?,23?;/m1./s1
InChIKeyZVZHBKZECQFVGY-BHCWFFMGSA-N
XLogP9.10
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.93
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
benzyl 3-[1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59575641
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
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 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.C[C@@H](NC(=O)OCc1ccccc1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZVZHBKZECQFVGY-BHCWFFMGSA-N. The full InChI is InChI=1S/C25H30N2O4.C18H25NO2/c1-18(26-24(28)30-16-19-8-4-2-5-9-19)21-14-22-12-13-23(15-21)27(22)25(29)31-17-20-10-6-3-7-11-20;1-13(2)15-10-16-8-9-17(11-15)19(16)18(20)21-12-14-6-4-3-5-7-14/h2-11,18,21-23H,12-17H2,1H3,(H,26,28);3-7,13,15-17H,8-12H2,1-2H3/t18-,21?,22?,23?;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 709.93 g/mol, XLogP of 9.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162235352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).