trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid

C8H13NO4 — CID 102308216

IUPACtrans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid
SMILESCN(C)CC1[C@@H](C(=O)O)[C@@H]1C(=O)O
InChIInChI=1S/C8H13NO4/c1-9(2)3-4-5(7(10)11)6(4)8(12)13/h4-6H,3H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m1/s1
InChIKeyVDUHTZSSAVDIFW-PHDIDXHHSA-N
MW187.19 g/mol
LogP-0.42
Rot. Bonds4

About trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid

trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid (PubChem CID 102308216) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid
PubChem CID102308216
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nametrans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid
SMILESCN(C)CC1[C@@H](C(=O)O)[C@@H]1C(=O)O
InChIInChI=1S/C8H13NO4/c1-9(2)3-4-5(7(10)11)6(4)8(12)13/h4-6H,3H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m1/s1
InChIKeyVDUHTZSSAVDIFW-PHDIDXHHSA-N
XLogP-0.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2R)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 145395448
N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid
CID 18955534
1-[2-[(dimethylamino)methyl]-3-methylcyclopentyl]ethanone
CID 121222825
(1S,2S,3S)-2-ethyl-3-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 70002742
2-(aminomethyl)-3-methylcyclopropane-1-carboxylic acid
CID 105427429
(1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid
CID 125452531
5-[(dimethylamino)methyl]-2-methylpiperidine-3-carboxylic acid
CID 83916104
5-methylcyclopentane-1,2,3,4-tetracarboxylic acid
CID 20514196
(1R,2R,3R)-2-ethyl-3-methoxycyclopropane-1-carboxylic acid
CID 55303285
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
(1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 51665552
(1S,2S,3R,4S,5R,6R)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 26987924

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid?
The IUPAC name of trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid (CID 102308216) is trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid is CN(C)CC1[C@@H](C(=O)O)[C@@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid?
The InChIKey is VDUHTZSSAVDIFW-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H13NO4/c1-9(2)3-4-5(7(10)11)6(4)8(12)13/h4-6H,3H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m1/s1.
What are the key properties of trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid?
trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid has a molecular weight of 187.19 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 102308216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).