trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C14H15Cl2NO3 — CID 7776677

IUPACtrans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c1-7-3-12(7)14(19)20-8(2)13(18)17-11-5-9(15)4-10(16)6-11/h4-8,12H,3H2,1-2H3,(H,17,18)/t7-,8+,12-/m1/s1
InChIKeyHMTMJPKOYIKJIV-RGNHYFCHSA-N
MW316.18 g/mol
LogP3.52
Rot. Bonds4

About trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7776677) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7776677
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Nametrans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c1-7-3-12(7)14(19)20-8(2)13(18)17-11-5-9(15)4-10(16)6-11/h4-8,12H,3H2,1-2H3,(H,17,18)/t7-,8+,12-/m1/s1
InChIKeyHMTMJPKOYIKJIV-RGNHYFCHSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2396184
trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 26769254
trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776691
trans-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020497
cis-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7777965
trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777961
cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7777788
trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020391
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778229
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 4233466

Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 7776677) is trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is HMTMJPKOYIKJIV-RGNHYFCHSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-7-3-12(7)14(19)20-8(2)13(18)17-11-5-9(15)4-10(16)6-11/h4-8,12H,3H2,1-2H3,(H,17,18)/t7-,8+,12-/m1/s1.
What are the key properties of trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7776677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).