4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid

C14H18N2O4 — CID 175133649

IUPAC4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(N2CCN(C(=O)O)CC2C)cc1
InChIInChI=1S/C14H18N2O4/c1-10-9-15(14(18)19)7-8-16(10)12-5-3-11(4-6-12)13(17)20-2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyHMSJUBBFPFWPCQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.66
Rot. Bonds2

About 4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid

4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 175133649) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
PubChem CID175133649
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(N2CCN(C(=O)O)CC2C)cc1
InChIInChI=1S/C14H18N2O4/c1-10-9-15(14(18)19)7-8-16(10)12-5-3-11(4-6-12)13(17)20-2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyHMSJUBBFPFWPCQ-UHFFFAOYSA-N
XLogP1.66
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid
CID 166759000
(3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid
CID 68681199
ethyl 3-methyl-4-phenylpiperazine-1-carboxylate
CID 110658014
methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 94800587
methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate
CID 58023130
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
CID 71874419
3-fluoro-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 90341897
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
(3-methyl-4-phenylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 156633610

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid (CID 175133649) is 4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid is COC(=O)c1ccc(N2CCN(C(=O)O)CC2C)cc1.
What is the InChIKey of 4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is HMSJUBBFPFWPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-9-15(14(18)19)7-8-16(10)12-5-3-11(4-6-12)13(17)20-2/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid?
4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175133649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).