1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate

C13H23NO4 — CID 57009798

IUPAC1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(C(=O)OCN)CC1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(16)10-6-4-9(5-7-10)11(15)17-8-14/h9-10H,4-8,14H2,1-3H3
InChIKeyYQNRXQZBNWMNFW-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.59
Rot. Bonds3

About 1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate

1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate (PubChem CID 57009798) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
PubChem CID57009798
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(C(=O)OCN)CC1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(16)10-6-4-9(5-7-10)11(15)17-8-14/h9-10H,4-8,14H2,1-3H3
InChIKeyYQNRXQZBNWMNFW-UHFFFAOYSA-N
XLogP1.59
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847
tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 175169116
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
tert-butyl thiane-4-carboxylate
CID 118666343
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068

Frequently Asked Questions

What is the IUPAC name of 1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate (CID 57009798) is 1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate is CC(C)(C)OC(=O)C1CCC(C(=O)OCN)CC1.
What is the InChIKey of 1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate?
The InChIKey is YQNRXQZBNWMNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(16)10-6-4-9(5-7-10)11(15)17-8-14/h9-10H,4-8,14H2,1-3H3.
What are the key properties of 1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate?
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 57009798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).