benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate

C19H28N2O5 — CID 59753506

IUPACbenzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-17(23)20-15-10-7-11-21(12-16(15)22)18(24)25-13-14-8-5-4-6-9-14/h4-6,8-9,15-16,22H,7,10-13H2,1-3H3,(H,20,23)/t15-,16-/m1/s1
InChIKeyNMAWOKGBPPUMPR-HZPDHXFCSA-N
MW364.44 g/mol
LogP2.67
Rot. Bonds3

About benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate

benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate (PubChem CID 59753506) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
PubChem CID59753506
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Namebenzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-17(23)20-15-10-7-11-21(12-16(15)22)18(24)25-13-14-8-5-4-6-9-14/h4-6,8-9,15-16,22H,7,10-13H2,1-3H3,(H,20,23)/t15-,16-/m1/s1
InChIKeyNMAWOKGBPPUMPR-HZPDHXFCSA-N
XLogP2.67
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate
CID 54099227
benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate
CID 159298637
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 166560952
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 139448708
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate (CID 59753506) is benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)C[C@H]1O.
What is the InChIKey of benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The InChIKey is NMAWOKGBPPUMPR-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-19(2,3)26-17(23)20-15-10-7-11-21(12-16(15)22)18(24)25-13-14-8-5-4-6-9-14/h4-6,8-9,15-16,22H,7,10-13H2,1-3H3,(H,20,23)/t15-,16-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate is sourced from PubChem (CID 59753506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).