cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H20N2O4 — CID 114091737

IUPACcis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCNC(=O)C(C)NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H20N2O4/c1-5-13-9(15)6(2)14-10(16)7-8(11(17)18)12(7,3)4/h6-8H,5H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t6?,7-,8+/m1/s1
InChIKeyIRYHOBMUKRGBBG-VVXQKDJTSA-N
MW256.30 g/mol
LogP-0.02
Rot. Bonds5

About cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114091737) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114091737
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namecis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCNC(=O)C(C)NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H20N2O4/c1-5-13-9(15)6(2)14-10(16)7-8(11(17)18)12(7,3)4/h6-8H,5H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t6?,7-,8+/m1/s1
InChIKeyIRYHOBMUKRGBBG-VVXQKDJTSA-N
XLogP-0.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,3S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 52531361
N-[1-(ethylamino)-1-oxopropan-2-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 51074314
2,2-dimethyl-3-(2-methylpentan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835619
3-[(1-carboxy-3-methylbutyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835622
cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065140
2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106223882
2,2-dimethyl-3-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 102903647
N-ethyl-2-[(N'-methylcarbamimidoyl)amino]propanamide
CID 62360115
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 61154394
1-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 55035123
N-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 43579241
3-[[(1R)-1-cyclohexylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 81387091

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114091737) is cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCNC(=O)C(C)NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is IRYHOBMUKRGBBG-VVXQKDJTSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-13-9(15)6(2)14-10(16)7-8(11(17)18)12(7,3)4/h6-8H,5H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t6?,7-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114091737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).