(2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C17H21N3O7 — CID 86810573

IUPAC(2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc([N+](=O)[O-])c2C=O)C[C@H]1C(=O)O
InChIInChI=1S/C17H21N3O7/c1-17(2,3)27-16(24)19-8-7-18(9-14(19)15(22)23)12-5-4-6-13(20(25)26)11(12)10-21/h4-6,10,14H,7-9H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyRHLPIOMRFRTABE-AWEZNQCLSA-N
MW379.37 g/mol
LogP1.92
Rot. Bonds4

About (2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

(2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 86810573) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is (2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID86810573
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name(2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc([N+](=O)[O-])c2C=O)C[C@H]1C(=O)O
InChIInChI=1S/C17H21N3O7/c1-17(2,3)27-16(24)19-8-7-18(9-14(19)15(22)23)12-5-4-6-13(20(25)26)11(12)10-21/h4-6,10,14H,7-9H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyRHLPIOMRFRTABE-AWEZNQCLSA-N
XLogP1.92
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-formyl-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810602
(2S)-4-(2-formyl-5-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71651434
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
CID 86811031
(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810648
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate
CID 118164561
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid
CID 171061937
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline
CID 161307222

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 86810573) is (2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cccc([N+](=O)[O-])c2C=O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is RHLPIOMRFRTABE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-17(2,3)27-16(24)19-8-7-18(9-14(19)15(22)23)12-5-4-6-13(20(25)26)11(12)10-21/h4-6,10,14H,7-9H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 379.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 86810573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).