cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate

C12H21NO4 — CID 71480426

IUPACcis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(CN(C)C)[C@@H]1C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-5-16-11(14)9-8(7-13(3)4)10(9)12(15)17-6-2/h8-10H,5-7H2,1-4H3/t8?,9-,10+
InChIKeyZPWKBVMRYFVYOG-PBINXNQUSA-N
MW243.30 g/mol
LogP0.54
Rot. Bonds6

About cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate

cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate (PubChem CID 71480426) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate
PubChem CID71480426
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namecis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(CN(C)C)[C@@H]1C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-5-16-11(14)9-8(7-13(3)4)10(9)12(15)17-6-2/h8-10H,5-7H2,1-4H3/t8?,9-,10+
InChIKeyZPWKBVMRYFVYOG-PBINXNQUSA-N
XLogP0.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
cis-ethyl (2R,3S)-2,3-bis(bromomethyl)cyclopropane-1-carboxylate
CID 11822694
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 2,3-dihexylcyclopropane-1-carboxylate
CID 101157938
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
[(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide
CID 166000319
ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
CID 140932694

Frequently Asked Questions

What is the IUPAC name of cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate?
The IUPAC name of cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate (CID 71480426) is cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate?
The canonical SMILES for cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate is CCOC(=O)[C@@H]1C(CN(C)C)[C@@H]1C(=O)OCC.
What is the InChIKey of cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate?
The InChIKey is ZPWKBVMRYFVYOG-PBINXNQUSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-16-11(14)9-8(7-13(3)4)10(9)12(15)17-6-2/h8-10H,5-7H2,1-4H3/t8?,9-,10+.
What are the key properties of cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate?
cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 71480426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).