butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate

C14H26N2O5 — CID 155341223

IUPACbutyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate
SMILESC=C(CO)CN(NC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C14H26N2O5/c1-4-6-8-20-13(18)15-16(10-12(3)11-17)14(19)21-9-7-5-2/h17H,3-11H2,1-2H3,(H,15,18)
InChIKeyCILQSODCYHMREL-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.21
Rot. Bonds9

About butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate

butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate (PubChem CID 155341223) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebutyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate
PubChem CID155341223
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Namebutyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate
SMILESC=C(CO)CN(NC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C14H26N2O5/c1-4-6-8-20-13(18)15-16(10-12(3)11-17)14(19)21-9-7-5-2/h17H,3-11H2,1-2H3,(H,15,18)
InChIKeyCILQSODCYHMREL-UHFFFAOYSA-N
XLogP2.21
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl N-butoxycarbonyl-N-(butoxycarbonylamino)carbamate
CID 141225317
butyl N-ethyl-N-(methylamino)carbamate
CID 87167389
butyl N-[but-3-enyl(2-methylprop-2-enyl)amino]carbamate
CID 87952044
magnesium;butyl 2-hydroxyacetate;hydride
CID 173215691
butyl N-amino-N-ethylcarbamate
CID 87167247
butoxycarbonylcarbamic acid
CID 22136826
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
butyl N-(3-hydroxypropyl)carbamate
CID 57302125
2-(hydroxymethyl)prop-2-enyl octadecyl carbonate
CID 23039644
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
2-butoxycarbonylprop-2-enoic acid
CID 18618552

Frequently Asked Questions

What is the IUPAC name of butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate?
The IUPAC name of butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate (CID 155341223) is butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate.
What is the SMILES notation for butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate?
The canonical SMILES for butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate is C=C(CO)CN(NC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate?
The InChIKey is CILQSODCYHMREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-4-6-8-20-13(18)15-16(10-12(3)11-17)14(19)21-9-7-5-2/h17H,3-11H2,1-2H3,(H,15,18).
What are the key properties of butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate?
butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate has a molecular weight of 302.37 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(butoxycarbonylamino)-N-[2-(hydroxymethyl)prop-2-enyl]carbamate is sourced from PubChem (CID 155341223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).