[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

C22H25NO3 — CID 8588492

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C22H25NO3/c1-3-16(2)18-11-7-8-12-19(18)23-20(24)15-26-21(25)22(13-14-22)17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyIMMNFKGJIPWDIW-INIZCTEOSA-N
MW351.45 g/mol
LogP4.41
Rot. Bonds7

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 8588492) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID8588492
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C22H25NO3/c1-3-16(2)18-11-7-8-12-19(18)23-20(24)15-26-21(25)22(13-14-22)17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyIMMNFKGJIPWDIW-INIZCTEOSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
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[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate
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[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
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[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
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[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (CID 8588492) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)C1(c2ccccc2)CC1.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is IMMNFKGJIPWDIW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-16(2)18-11-7-8-12-19(18)23-20(24)15-26-21(25)22(13-14-22)17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 8588492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).