benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate

C16H21N3O3 — CID 102036194

IUPACbenzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate
SMILESCCOCn1cnc([C@H](C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H21N3O3/c1-3-21-12-19-9-15(17-11-19)13(2)18-16(20)22-10-14-7-5-4-6-8-14/h4-9,11,13H,3,10,12H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKeyCPFOPZYNJOYMED-ZDUSSCGKSA-N
MW303.36 g/mol
LogP2.86
Rot. Bonds7

About benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate

benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 102036194) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate
PubChem CID102036194
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namebenzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate
SMILESCCOCn1cnc([C@H](C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H21N3O3/c1-3-21-12-19-9-15(17-11-19)13(2)18-16(20)22-10-14-7-5-4-6-8-14/h4-9,11,13H,3,10,12H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKeyCPFOPZYNJOYMED-ZDUSSCGKSA-N
XLogP2.86
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate (CID 102036194) is benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate is CCOCn1cnc([C@H](C)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is CPFOPZYNJOYMED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-21-12-19-9-15(17-11-19)13(2)18-16(20)22-10-14-7-5-4-6-8-14/h4-9,11,13H,3,10,12H2,1-2H3,(H,18,20)/t13-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate?
benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[1-(ethoxymethyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 102036194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).