2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid

C14H23N3O6 — CID 167313727

IUPAC2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid
SMILESCCOC(=O)C1(CNCC2CN(C(=O)O)CCN2C(=O)O)CC1
InChIInChI=1S/C14H23N3O6/c1-2-23-11(18)14(3-4-14)9-15-7-10-8-16(12(19)20)5-6-17(10)13(21)22/h10,15H,2-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyYHXQCDMAZUUBLB-UHFFFAOYSA-N
MW329.35 g/mol
LogP0.26
Rot. Bonds6

About 2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid

2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid (PubChem CID 167313727) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid
PubChem CID167313727
Molecular FormulaC14H23N3O6
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid
SMILESCCOC(=O)C1(CNCC2CN(C(=O)O)CCN2C(=O)O)CC1
InChIInChI=1S/C14H23N3O6/c1-2-23-11(18)14(3-4-14)9-15-7-10-8-16(12(19)20)5-6-17(10)13(21)22/h10,15H,2-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyYHXQCDMAZUUBLB-UHFFFAOYSA-N
XLogP0.26
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid
CID 70656051
4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid
CID 18536484
4-ethoxycarbonyl-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 18536406
ethyl 1-[[[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]amino]methyl]cyclopentane-1-carboxylate
CID 124852336
ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate
CID 69183026
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775
ethyl 1-[[(4-fluorophenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 59555492
(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68990230
2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
(2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
CID 68992233
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
2-(1-ethoxycarbonylcyclopropyl)piperazine-1-carboxylic acid
CID 69392281

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of 2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid (CID 167313727) is 2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for 2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid is CCOC(=O)C1(CNCC2CN(C(=O)O)CCN2C(=O)O)CC1.
What is the InChIKey of 2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is YHXQCDMAZUUBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O6/c1-2-23-11(18)14(3-4-14)9-15-7-10-8-16(12(19)20)5-6-17(10)13(21)22/h10,15H,2-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid?
2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 167313727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).