benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate

C24H30N2O3 — CID 118047453

IUPACbenzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C1(c2ccc(OC)cc2)CCC2CC1N2
InChIInChI=1S/C24H30N2O3/c1-3-21(26-23(27)29-16-17-7-5-4-6-8-17)24(14-13-19-15-22(24)25-19)18-9-11-20(28-2)12-10-18/h4-12,19,21-22,25H,3,13-16H2,1-2H3,(H,26,27)
InChIKeyBVKAXZPFWMTIEP-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.16
Rot. Bonds7

About benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate

benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate (PubChem CID 118047453) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate
PubChem CID118047453
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namebenzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C1(c2ccc(OC)cc2)CCC2CC1N2
InChIInChI=1S/C24H30N2O3/c1-3-21(26-23(27)29-16-17-7-5-4-6-8-17)24(14-13-19-15-22(24)25-19)18-9-11-20(28-2)12-10-18/h4-12,19,21-22,25H,3,13-16H2,1-2H3,(H,26,27)
InChIKeyBVKAXZPFWMTIEP-UHFFFAOYSA-N
XLogP4.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate with MolForge

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Related Compounds

ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 70253556
ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 11962061
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
CID 102287259
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate
CID 102486430
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate?
The IUPAC name of benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate (CID 118047453) is benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate is CCC(NC(=O)OCc1ccccc1)C1(c2ccc(OC)cc2)CCC2CC1N2.
What is the InChIKey of benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate?
The InChIKey is BVKAXZPFWMTIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-21(26-23(27)29-16-17-7-5-4-6-8-17)24(14-13-19-15-22(24)25-19)18-9-11-20(28-2)12-10-18/h4-12,19,21-22,25H,3,13-16H2,1-2H3,(H,26,27).
What are the key properties of benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate?
benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate has a molecular weight of 394.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate is sourced from PubChem (CID 118047453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).