trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C15H19NO4 — CID 26769254

IUPACtrans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2C[C@@H]2C)cc1
InChIInChI=1S/C15H19NO4/c1-9-8-13(9)15(18)20-10(2)14(17)16-11-4-6-12(19-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,16,17)/t9-,10-,13-/m0/s1
InChIKeyHRMCORBRFCFBML-KWBADKCTSA-N
MW277.32 g/mol
LogP2.22
Rot. Bonds5

About trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 26769254) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID26769254
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametrans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2C[C@@H]2C)cc1
InChIInChI=1S/C15H19NO4/c1-9-8-13(9)15(18)20-10(2)14(17)16-11-4-6-12(19-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,16,17)/t9-,10-,13-/m0/s1
InChIKeyHRMCORBRFCFBML-KWBADKCTSA-N
XLogP2.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020497
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trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776677
cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7777788
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trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
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[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9060989
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 43015349
propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727108
propan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4020977
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973500
cis-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 26769254) is trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate is COc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2C[C@@H]2C)cc1.
What is the InChIKey of trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is HRMCORBRFCFBML-KWBADKCTSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9-8-13(9)15(18)20-10(2)14(17)16-11-4-6-12(19-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,16,17)/t9-,10-,13-/m0/s1.
What are the key properties of trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 26769254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).