benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate

C19H27NO4 — CID 174187417

IUPACbenzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate
SMILESCCCCN(/C=C/COC(=O)OCc1ccccc1)C(=O)CCC
InChIInChI=1S/C19H27NO4/c1-3-5-13-20(18(21)10-4-2)14-9-15-23-19(22)24-16-17-11-7-6-8-12-17/h6-9,11-12,14H,3-5,10,13,15-16H2,1-2H3/b14-9+
InChIKeyUBXJSVCYRIMJMQ-NTEUORMPSA-N
MW333.43 g/mol
LogP4.28
Rot. Bonds10

About benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate

benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate (PubChem CID 174187417) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate.

Molecular Properties

Compound Namebenzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate
PubChem CID174187417
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namebenzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate
SMILESCCCCN(/C=C/COC(=O)OCc1ccccc1)C(=O)CCC
InChIInChI=1S/C19H27NO4/c1-3-5-13-20(18(21)10-4-2)14-9-15-23-19(22)24-16-17-11-7-6-8-12-17/h6-9,11-12,14H,3-5,10,13,15-16H2,1-2H3/b14-9+
InChIKeyUBXJSVCYRIMJMQ-NTEUORMPSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl [(E)-3-[4-hydroxybutanoyl(methyl)amino]prop-2-enyl] carbonate
CID 174187579
benzyl [(Z)-non-4-enyl] carbonate
CID 135274084
benzyl N-[3-[butyl(hydroxy)amino]-3-oxopropyl]carbamate
CID 87061313
octyl-oxo-phenylmethoxycarbonyloxytin
CID 141184681
benzyl heptadecanoate
CID 522569
benzyl prop-2-enyl carbonate;bis(prop-2-enyl hydrogen carbonate)
CID 174794359
benzyl N-ethyl-N-propylcarbamate
CID 126656974
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
(4-methylphenyl)methyl N-[2-[butanoyl(methyl)amino]ethyl]-N-methylcarbamate
CID 178047297
benzyl acetate;dodecane
CID 138609592
benzyl 5-tributylstannylpent-4-enoate
CID 68865303

Frequently Asked Questions

What is the IUPAC name of benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate?
The IUPAC name of benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate (CID 174187417) is benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate.
What is the SMILES notation for benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate?
The canonical SMILES for benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate is CCCCN(/C=C/COC(=O)OCc1ccccc1)C(=O)CCC.
What is the InChIKey of benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate?
The InChIKey is UBXJSVCYRIMJMQ-NTEUORMPSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-5-13-20(18(21)10-4-2)14-9-15-23-19(22)24-16-17-11-7-6-8-12-17/h6-9,11-12,14H,3-5,10,13,15-16H2,1-2H3/b14-9+.
What are the key properties of benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate?
benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate has a molecular weight of 333.43 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(E)-3-[butanoyl(butyl)amino]prop-2-enyl] carbonate is sourced from PubChem (CID 174187417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).