ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate

C16H30N2O5 — CID 89456794

IUPACditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
SMILESCC1(O)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30N2O5/c1-14(2,3)22-12(19)17-8-9-18(11-16(7,21)10-17)13(20)23-15(4,5)6/h21H,8-11H2,1-7H3
InChIKeyFWCHZXKYRKFQPL-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.23
Rot. Bonds

About ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate

ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate (PubChem CID 89456794) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
PubChem CID89456794
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nameditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
SMILESCC1(O)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30N2O5/c1-14(2,3)22-12(19)17-8-9-18(11-16(7,21)10-17)13(20)23-15(4,5)6/h21H,8-11H2,1-7H3
InChIKeyFWCHZXKYRKFQPL-UHFFFAOYSA-N
XLogP2.23
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

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tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
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zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
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tert-butyl 3-(3-hydroxy-3-methylazetidin-1-yl)azetidine-1-carboxylate
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tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
3-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 77134570
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
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CID 124562501

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate (CID 89456794) is ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate is CC1(O)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate?
The InChIKey is FWCHZXKYRKFQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-14(2,3)22-12(19)17-8-9-18(11-16(7,21)10-17)13(20)23-15(4,5)6/h21H,8-11H2,1-7H3.
What are the key properties of ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate?
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate is sourced from PubChem (CID 89456794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).