tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate

C18H28N2O2 — CID 70304372

IUPACtert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1Cc1ccccc1
InChIInChI=1S/C18H28N2O2/c1-15-13-20(17(21)22-18(2,3)4)12-8-11-19(15)14-16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3/t15-/m1/s1
InChIKeyFFLFIRPJLYCUOP-OAHLLOKOSA-N
MW304.43 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate

tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate (PubChem CID 70304372) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
PubChem CID70304372
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1Cc1ccccc1
InChIInChI=1S/C18H28N2O2/c1-15-13-20(17(21)22-18(2,3)4)12-8-11-19(15)14-16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3/t15-/m1/s1
InChIKeyFFLFIRPJLYCUOP-OAHLLOKOSA-N
XLogP3.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate
CID 53385358

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate (CID 70304372) is tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1Cc1ccccc1.
What is the InChIKey of tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is FFLFIRPJLYCUOP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15-13-20(17(21)22-18(2,3)4)12-8-11-19(15)14-16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate?
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 70304372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).