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

C19H28N2O4 — CID 142005504

IUPACbenzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)25-17(22)20-16-10-7-12-21(13-11-16)18(23)24-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,22)/t16-/m1/s1
InChIKeyYJKRYTHUCOGXFX-MRXNPFEDSA-N
MW348.44 g/mol
LogP3.70
Rot. Bonds3

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

benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate (PubChem CID 142005504) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
PubChem CID142005504
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namebenzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)25-17(22)20-16-10-7-12-21(13-11-16)18(23)24-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,22)/t16-/m1/s1
InChIKeyYJKRYTHUCOGXFX-MRXNPFEDSA-N
XLogP3.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
benzyl 4-(2-methylbutan-2-yloxycarbonylamino)piperidine-1-carboxylate
CID 67159227
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
CID 167440013
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59142710

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The IUPAC name of benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate (CID 142005504) is benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate.
What is the SMILES notation for benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The canonical SMILES for benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The InChIKey is YJKRYTHUCOGXFX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,3)25-17(22)20-16-10-7-12-21(13-11-16)18(23)24-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,22)/t16-/m1/s1.
What are the key properties of benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate is sourced from PubChem (CID 142005504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).