methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride

C19H27ClN4O5 — CID 22285844

IUPACmethyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
SMILESCOC(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])C(CN2CCCC2)C1.Cl
InChIInChI=1S/C19H26N4O5.ClH/c1-28-19(25)21-10-11-22(16(14-21)13-20-8-4-5-9-20)18(24)12-15-6-2-3-7-17(15)23(26)27;/h2-3,6-7,16H,4-5,8-14H2,1H3;1H
InChIKeyRCMVUWKDGLRILM-UHFFFAOYSA-N
MW426.90 g/mol
LogP1.93
Rot. Bonds5

About methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride

methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride (PubChem CID 22285844) has the molecular formula C19H27ClN4O5 and a molecular weight of 426.90 g/mol. Its IUPAC name is methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
PubChem CID22285844
Molecular FormulaC19H27ClN4O5
Molecular Weight426.90 g/mol
Exact Mass426.17
IUPAC Namemethyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
SMILESCOC(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])C(CN2CCCC2)C1.Cl
InChIInChI=1S/C19H26N4O5.ClH/c1-28-19(25)21-10-11-22(16(14-21)13-20-8-4-5-9-20)18(24)12-15-6-2-3-7-17(15)23(26)27;/h2-3,6-7,16H,4-5,8-14H2,1H3;1H
InChIKeyRCMVUWKDGLRILM-UHFFFAOYSA-N
XLogP1.93
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 22285821
N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 70167603
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 43421559
1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 60743184
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 42919758
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
N-cyclopropyl-1-[2-(2-nitrophenyl)acetyl]pyrrolidine-2-carboxamide
CID 86924380
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 119592640
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride (CID 22285844) is methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride is COC(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])C(CN2CCCC2)C1.Cl.
What is the InChIKey of methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
The InChIKey is RCMVUWKDGLRILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5.ClH/c1-28-19(25)21-10-11-22(16(14-21)13-20-8-4-5-9-20)18(24)12-15-6-2-3-7-17(15)23(26)27;/h2-3,6-7,16H,4-5,8-14H2,1H3;1H.
What are the key properties of methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride has a molecular weight of 426.90 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 22285844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).