(2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid

C17H22N2O4 — CID 95219403

IUPAC(2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCOc1cccc2c1OCC(CN1CCN(C)[C@@H](C(=O)O)C1)=C2
InChIInChI=1S/C17H22N2O4/c1-18-6-7-19(10-14(18)17(20)21)9-12-8-13-4-3-5-15(22-2)16(13)23-11-12/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyAKUPRORZYNITRK-CQSZACIVSA-N
MW318.37 g/mol
LogP1.17
Rot. Bonds4

About (2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid

(2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 95219403) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID95219403
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCOc1cccc2c1OCC(CN1CCN(C)[C@@H](C(=O)O)C1)=C2
InChIInChI=1S/C17H22N2O4/c1-18-6-7-19(10-14(18)17(20)21)9-12-8-13-4-3-5-15(22-2)16(13)23-11-12/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyAKUPRORZYNITRK-CQSZACIVSA-N
XLogP1.17
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50979082
[4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-oxazepan-6-yl]methanol
CID 70705472
4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methylpiperazine-2-carboxylic acid
CID 56704200
1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 70705760
1-[1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 25280743
(2S)-1-(8-methoxy-2H-chromene-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365618
11-[(8-methoxy-2H-chromen-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171153309
(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
CID 95194118
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 56718829
(2R)-4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95226205
(3R)-N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
CID 51633437
4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid
CID 135095144

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid (CID 95219403) is (2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid is COc1cccc2c1OCC(CN1CCN(C)[C@@H](C(=O)O)C1)=C2.
What is the InChIKey of (2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is AKUPRORZYNITRK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-18-6-7-19(10-14(18)17(20)21)9-12-8-13-4-3-5-15(22-2)16(13)23-11-12/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid?
(2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 95219403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).