butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate

C20H38N2O4 — CID 70450905

IUPACbutyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate
SMILESCCCCOC(=O)C(N)C1(C)CC(C)(C)CC(N)(C(=O)OCCCC)C1
InChIInChI=1S/C20H38N2O4/c1-6-8-10-25-16(23)15(21)19(5)12-18(3,4)13-20(22,14-19)17(24)26-11-9-7-2/h15H,6-14,21-22H2,1-5H3
InChIKeyWOOBNKDZZLITIG-UHFFFAOYSA-N
MW370.53 g/mol
LogP2.91
Rot. Bonds9

About butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate

butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate (PubChem CID 70450905) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate
PubChem CID70450905
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Namebutyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate
SMILESCCCCOC(=O)C(N)C1(C)CC(C)(C)CC(N)(C(=O)OCCCC)C1
InChIInChI=1S/C20H38N2O4/c1-6-8-10-25-16(23)15(21)19(5)12-18(3,4)13-20(22,14-19)17(24)26-11-9-7-2/h15H,6-14,21-22H2,1-5H3
InChIKeyWOOBNKDZZLITIG-UHFFFAOYSA-N
XLogP2.91
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate?
The IUPAC name of butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate (CID 70450905) is butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate is CCCCOC(=O)C(N)C1(C)CC(C)(C)CC(N)(C(=O)OCCCC)C1.
What is the InChIKey of butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate?
The InChIKey is WOOBNKDZZLITIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O4/c1-6-8-10-25-16(23)15(21)19(5)12-18(3,4)13-20(22,14-19)17(24)26-11-9-7-2/h15H,6-14,21-22H2,1-5H3.
What are the key properties of butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate?
butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate has a molecular weight of 370.53 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-amino-3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 70450905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).