benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate

C16H21N3O2 — CID 18934604

IUPACbenzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(Cc1ncc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-12(2)14(10-15-17-8-9-18-15)19-16(20)21-11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRDRNZDUOCLRIAX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.90
Rot. Bonds6

About benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate

benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate (PubChem CID 18934604) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate
PubChem CID18934604
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namebenzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(Cc1ncc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-12(2)14(10-15-17-8-9-18-15)19-16(20)21-11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRDRNZDUOCLRIAX-UHFFFAOYSA-N
XLogP2.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[1-hydrazinyl-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate
CID 20850459
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
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benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 122513704
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate (CID 18934604) is benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate is CC(C)C(Cc1ncc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate?
The InChIKey is RDRNZDUOCLRIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)14(10-15-17-8-9-18-15)19-16(20)21-11-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate?
benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 18934604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).