ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate

C20H37NO4 — CID 171748856

IUPACditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate
SMILESCC(C)(C)NC1CC(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H37NO4/c1-18(2,3)21-15-11-13(16(22)24-19(4,5)6)10-14(12-15)17(23)25-20(7,8)9/h13-15,21H,10-12H2,1-9H3
InChIKeyTWXGAOVKDJHEMQ-UHFFFAOYSA-N
MW355.52 g/mol
LogP3.84
Rot. Bonds3

About ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate

ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate (PubChem CID 171748856) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate
PubChem CID171748856
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Nameditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate
SMILESCC(C)(C)NC1CC(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H37NO4/c1-18(2,3)21-15-11-13(16(22)24-19(4,5)6)10-14(12-15)17(23)25-20(7,8)9/h13-15,21H,10-12H2,1-9H3
InChIKeyTWXGAOVKDJHEMQ-UHFFFAOYSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl cyclopropanecarboxylate
CID 157212632
3,5-bis(tert-butylamino)cyclohexane-1-carboxylic acid
CID 58003870
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
CID 139789043
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 3-(2-hydroxyethyl)cyclobutane-1-carboxylate
CID 140895666
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate (CID 171748856) is ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate is CC(C)(C)NC1CC(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate?
The InChIKey is TWXGAOVKDJHEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4/c1-18(2,3)21-15-11-13(16(22)24-19(4,5)6)10-14(12-15)17(23)25-20(7,8)9/h13-15,21H,10-12H2,1-9H3.
What are the key properties of ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate?
ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate has a molecular weight of 355.52 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 171748856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).