trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C16H19NO4 — CID 7776691

IUPACtrans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@@H]2C[C@H]2C)c1
InChIInChI=1S/C16H19NO4/c1-9-7-14(9)16(20)21-11(3)15(19)17-13-6-4-5-12(8-13)10(2)18/h4-6,8-9,11,14H,7H2,1-3H3,(H,17,19)/t9-,11+,14-/m1/s1
InChIKeyKGQNPZAMGUHBEQ-OLUVUFQESA-N
MW289.33 g/mol
LogP2.42
Rot. Bonds5

About trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7776691) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7776691
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nametrans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@@H]2C[C@H]2C)c1
InChIInChI=1S/C16H19NO4/c1-9-7-14(9)16(20)21-11(3)15(19)17-13-6-4-5-12(8-13)10(2)18/h4-6,8-9,11,14H,7H2,1-3H3,(H,17,19)/t9-,11+,14-/m1/s1
InChIKeyKGQNPZAMGUHBEQ-OLUVUFQESA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717472
trans-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020497
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932078
trans-(1R,2R)-N-(3-acetylphenyl)-2-methylcyclopropane-1-carboxamide
CID 2111342
trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776677
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406875
cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7777788
trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 26769254
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363

Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 7776691) is trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@@H]2C[C@H]2C)c1.
What is the InChIKey of trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is KGQNPZAMGUHBEQ-OLUVUFQESA-N. The full InChI is InChI=1S/C16H19NO4/c1-9-7-14(9)16(20)21-11(3)15(19)17-13-6-4-5-12(8-13)10(2)18/h4-6,8-9,11,14H,7H2,1-3H3,(H,17,19)/t9-,11+,14-/m1/s1.
What are the key properties of trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7776691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).