cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

C18H23NO4 — CID 8020252

IUPACcis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2C[C@@H]2C)cc1
InChIInChI=1S/C18H23NO4/c1-11(2)8-17(21)19-14-6-4-13(5-7-14)16(20)10-23-18(22)15-9-12(15)3/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,21)/t12-,15+/m0/s1
InChIKeyMJQGFTPGPWTWBN-SWLSCSKDSA-N
MW317.38 g/mol
LogP3.05
Rot. Bonds7

About cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020252) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID8020252
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namecis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2C[C@@H]2C)cc1
InChIInChI=1S/C18H23NO4/c1-11(2)8-17(21)19-14-6-4-13(5-7-14)16(20)10-23-18(22)15-9-12(15)3/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,21)/t12-,15+/m0/s1
InChIKeyMJQGFTPGPWTWBN-SWLSCSKDSA-N
XLogP3.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate
CID 8519422
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932315
propan-2-yl 4-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 8019758
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate
CID 166208401
cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778091
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7988012
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23820553
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7988018
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
CID 46648836

Frequently Asked Questions

What is the IUPAC name of cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (CID 8020252) is cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2C[C@@H]2C)cc1.
What is the InChIKey of cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is MJQGFTPGPWTWBN-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(2)8-17(21)19-14-6-4-13(5-7-14)16(20)10-23-18(22)15-9-12(15)3/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,21)/t12-,15+/m0/s1.
What are the key properties of cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).