cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H25N3O4 — CID 95390415

IUPACcis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)C(=O)CN1CCN(C(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CC1
InChIInChI=1S/C15H25N3O4/c1-15(2)11(12(15)14(21)22)13(20)18-7-5-17(6-8-18)9-10(19)16(3)4/h11-12H,5-9H2,1-4H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyGEEAPLINQLHLHB-NEPJUHHUSA-N
MW311.38 g/mol
LogP-0.42
Rot. Bonds4

About cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95390415) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95390415
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Namecis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)C(=O)CN1CCN(C(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CC1
InChIInChI=1S/C15H25N3O4/c1-15(2)11(12(15)14(21)22)13(20)18-7-5-17(6-8-18)9-10(19)16(3)4/h11-12H,5-9H2,1-4H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyGEEAPLINQLHLHB-NEPJUHHUSA-N
XLogP-0.42
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2,2-dimethyl-3-(4-propylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 64837448
trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674121
3-(4-acetylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 25219924
3-(3-ethyl-4-methylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836583
4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
CID 20603350
cis-(1S,3R)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674234
cis-(1R,3S)-3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065845
3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107214281
cis-(1S,3R)-3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674196
cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065833
2-(4,4-dimethylpiperidin-1-yl)-N,N-dimethylacetamide
CID 127272826
N,N-dimethyl-2-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]acetamide
CID 103813307

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95390415) is cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(C)C(=O)CN1CCN(C(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CC1.
What is the InChIKey of cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GEEAPLINQLHLHB-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-15(2)11(12(15)14(21)22)13(20)18-7-5-17(6-8-18)9-10(19)16(3)4/h11-12H,5-9H2,1-4H3,(H,21,22)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95390415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).