benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate

C21H30N2O4 — CID 155622735

IUPACbenzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
SMILESC[C@@H]1CC[C@@H]2C[C@]2(NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-15-10-11-17-12-21(17,22-18(24)27-20(2,3)4)14-23(15)19(25)26-13-16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3,(H,22,24)/t15-,17-,21+/m1/s1
InChIKeyQJZLRJWKIADGGP-CEQIKUNHSA-N
MW374.48 g/mol
LogP4.09
Rot. Bonds3

About benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate

benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate (PubChem CID 155622735) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
PubChem CID155622735
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namebenzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
SMILESC[C@@H]1CC[C@@H]2C[C@]2(NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-15-10-11-17-12-21(17,22-18(24)27-20(2,3)4)14-23(15)19(25)26-13-16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3,(H,22,24)/t15-,17-,21+/m1/s1
InChIKeyQJZLRJWKIADGGP-CEQIKUNHSA-N
XLogP4.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate
CID 90119625
benzyl (3aS,7aR)-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxylate
CID 67490817
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67490967
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
benzyl (3aS,6R,6aR)-6-fluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 67490904
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl (2R,5S)-5-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 124523421
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate?
The IUPAC name of benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate (CID 155622735) is benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate.
What is the SMILES notation for benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate?
The canonical SMILES for benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate is C[C@@H]1CC[C@@H]2C[C@]2(NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate?
The InChIKey is QJZLRJWKIADGGP-CEQIKUNHSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15-10-11-17-12-21(17,22-18(24)27-20(2,3)4)14-23(15)19(25)26-13-16-8-6-5-7-9-16/h5-9,15,17H,10-14H2,1-4H3,(H,22,24)/t15-,17-,21+/m1/s1.
What are the key properties of benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate?
benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate is sourced from PubChem (CID 155622735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).