(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid

C20H21N3O6 — CID 51440403

IUPAC(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O6/c24-19(25)18-13-22(20(26)29-14-16-4-2-1-3-5-16)11-10-21(18)12-15-6-8-17(9-7-15)23(27)28/h1-9,18H,10-14H2,(H,24,25)/t18-/m0/s1
InChIKeyVJFWOCFRWHRFLH-SFHVURJKSA-N
MW399.40 g/mol
LogP2.50
Rot. Bonds6

About (2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid

(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid (PubChem CID 51440403) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
PubChem CID51440403
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O6/c24-19(25)18-13-22(20(26)29-14-16-4-2-1-3-5-16)11-10-21(18)12-15-6-8-17(9-7-15)23(27)28/h1-9,18H,10-14H2,(H,24,25)/t18-/m0/s1
InChIKeyVJFWOCFRWHRFLH-SFHVURJKSA-N
XLogP2.50
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440397
(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440407
1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 169178183
1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride
CID 76854090
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate
CID 150134930
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene
CID 174575129

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid (CID 51440403) is (2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is VJFWOCFRWHRFLH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-19(25)18-13-22(20(26)29-14-16-4-2-1-3-5-16)11-10-21(18)12-15-6-8-17(9-7-15)23(27)28/h1-9,18H,10-14H2,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 51440403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).