butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate

C15H28N2O6 — CID 141225317

IUPACbutyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate
SMILESCCCCOC(=O)NN(C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C15H28N2O6/c1-4-7-10-21-13(18)16-17(14(19)22-11-8-5-2)15(20)23-12-9-6-3/h4-12H2,1-3H3,(H,16,18)
InChIKeyYNIYCRWAMZTAPR-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.60
Rot. Bonds9

About butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate

butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate (PubChem CID 141225317) has the molecular formula C15H28N2O6 and a molecular weight of 332.40 g/mol. Its IUPAC name is butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebutyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate
PubChem CID141225317
Molecular FormulaC15H28N2O6
Molecular Weight332.40 g/mol
Exact Mass332.19
IUPAC Namebutyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate
SMILESCCCCOC(=O)NN(C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C15H28N2O6/c1-4-7-10-21-13(18)16-17(14(19)22-11-8-5-2)15(20)23-12-9-6-3/h4-12H2,1-3H3,(H,16,18)
InChIKeyYNIYCRWAMZTAPR-UHFFFAOYSA-N
XLogP3.60
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate
CID 155341223
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
butoxycarbonylcarbamic acid
CID 22136826
butyl N-amino-N-ethylcarbamate
CID 87167247
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
butyl N-ethyl-N-(methylamino)carbamate
CID 87167389
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
pentyl N,N-dimethylcarbamate
CID 18534522
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
butyl N-(1-aminoethyl)carbamate
CID 87930052
pentyl N-methyl-N-propylcarbamate
CID 58662040
butyl N-(3-hydroxycyclobutyl)carbamate
CID 90731053

Frequently Asked Questions

What is the IUPAC name of butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate?
The IUPAC name of butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate (CID 141225317) is butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate.
What is the SMILES notation for butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate?
The canonical SMILES for butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate is CCCCOC(=O)NN(C(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate?
The InChIKey is YNIYCRWAMZTAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O6/c1-4-7-10-21-13(18)16-17(14(19)22-11-8-5-2)15(20)23-12-9-6-3/h4-12H2,1-3H3,(H,16,18).
What are the key properties of butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate?
butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate has a molecular weight of 332.40 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate is sourced from PubChem (CID 141225317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).