benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate

C13H15FN2O2 — CID 129412139

IUPACbenzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate
SMILESC[C@](C#N)(CCF)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H15FN2O2/c1-13(10-15,7-8-14)16-12(17)18-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyAEDHKYKBURAJOP-CYBMUJFWSA-N
MW250.27 g/mol
LogP2.55
Rot. Bonds5

About benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate

benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate (PubChem CID 129412139) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate
PubChem CID129412139
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Namebenzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate
SMILESC[C@](C#N)(CCF)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H15FN2O2/c1-13(10-15,7-8-14)16-12(17)18-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyAEDHKYKBURAJOP-CYBMUJFWSA-N
XLogP2.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate
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benzyl N-[(2R)-1-amino-4-fluoro-2-methylbutan-2-yl]carbamate
CID 129412141
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
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benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
benzyl N-(1-amino-5,5,5-trifluoro-2-methylpentan-2-yl)carbamate
CID 86724733
benzyl N-(1-cyano-1-hydroxyhexyl)carbamate
CID 142640819
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
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(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
CID 86665510
benzyl N-(1-amino-4-fluoro-2-methylpentan-2-yl)carbamate
CID 126765970
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate (CID 129412139) is benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate is C[C@](C#N)(CCF)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate?
The InChIKey is AEDHKYKBURAJOP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-13(10-15,7-8-14)16-12(17)18-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,17)/t13-/m1/s1.
What are the key properties of benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate?
benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate has a molecular weight of 250.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate is sourced from PubChem (CID 129412139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).