(3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid

C15H21N3O5 — CID 170317837

IUPAC(3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
SMILESCCc1cc(N2CCN(C(=O)O)C[C@@H]2COC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-3-11-8-12(4-5-14(11)18(21)22)17-7-6-16(15(19)20)9-13(17)10-23-2/h4-5,8,13H,3,6-7,9-10H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyIJZYHHFUTLBVDN-CYBMUJFWSA-N
MW323.35 g/mol
LogP1.97
Rot. Bonds5

About (3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid

(3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid (PubChem CID 170317837) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
PubChem CID170317837
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
SMILESCCc1cc(N2CCN(C(=O)O)C[C@@H]2COC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-3-11-8-12(4-5-14(11)18(21)22)17-7-6-16(15(19)20)9-13(17)10-23-2/h4-5,8,13H,3,6-7,9-10H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyIJZYHHFUTLBVDN-CYBMUJFWSA-N
XLogP1.97
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
CID 170317841
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163
5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
CID 167590552
5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 129094098
sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
CID 171726172
3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid
CID 175747986
tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 170317861
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane
CID 145479656
1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
CID 59452871
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid (CID 170317837) is (3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid is CCc1cc(N2CCN(C(=O)O)C[C@@H]2COC)ccc1[N+](=O)[O-].
What is the InChIKey of (3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid?
The InChIKey is IJZYHHFUTLBVDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-3-11-8-12(4-5-14(11)18(21)22)17-7-6-16(15(19)20)9-13(17)10-23-2/h4-5,8,13H,3,6-7,9-10H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid?
(3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170317837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).