butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate

C20H38N2O4 — CID 19688738

IUPACbutyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate
SMILESCCCCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCCCC)C1
InChIInChI=1S/C20H38N2O4/c1-6-8-10-25-17(23)16(21)20(5)13-15(12-19(3,4)14-20)22-18(24)26-11-9-7-2/h15-16H,6-14,21H2,1-5H3,(H,22,24)
InChIKeyOCBKYYBAGVCBDE-UHFFFAOYSA-N
MW370.53 g/mol
LogP3.77
Rot. Bonds9

About butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate

butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate (PubChem CID 19688738) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Namebutyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate
PubChem CID19688738
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Namebutyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate
SMILESCCCCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCCCC)C1
InChIInChI=1S/C20H38N2O4/c1-6-8-10-25-17(23)16(21)20(5)13-15(12-19(3,4)14-20)22-18(24)26-11-9-7-2/h15-16H,6-14,21H2,1-5H3,(H,22,24)
InChIKeyOCBKYYBAGVCBDE-UHFFFAOYSA-N
XLogP3.77
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate?
The IUPAC name of butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate (CID 19688738) is butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate.
What is the SMILES notation for butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate?
The canonical SMILES for butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate is CCCCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCCCC)C1.
What is the InChIKey of butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate?
The InChIKey is OCBKYYBAGVCBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O4/c1-6-8-10-25-17(23)16(21)20(5)13-15(12-19(3,4)14-20)22-18(24)26-11-9-7-2/h15-16H,6-14,21H2,1-5H3,(H,22,24).
What are the key properties of butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate?
butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate has a molecular weight of 370.53 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-2-[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]acetate is sourced from PubChem (CID 19688738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).