(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate

C20H21N3O5 — CID 66871344

IUPAC(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate
SMILESO=C(N[C@H]1CC[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)NC1)c1ccccc1
InChIInChI=1S/C20H21N3O5/c24-19(15-4-2-1-3-5-15)22-16-8-11-18(21-12-16)20(25)28-13-14-6-9-17(10-7-14)23(26)27/h1-7,9-10,16,18,21H,8,11-13H2,(H,22,24)/t16-,18+/m0/s1
InChIKeyPQVVYNMFFRRJCL-FUHWJXTLSA-N
MW383.40 g/mol
LogP2.19
Rot. Bonds6

About (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate

(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate (PubChem CID 66871344) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate
PubChem CID66871344
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate
SMILESO=C(N[C@H]1CC[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)NC1)c1ccccc1
InChIInChI=1S/C20H21N3O5/c24-19(15-4-2-1-3-5-15)22-16-8-11-18(21-12-16)20(25)28-13-14-6-9-17(10-7-14)23(26)27/h1-7,9-10,16,18,21H,8,11-13H2,(H,22,24)/t16-,18+/m0/s1
InChIKeyPQVVYNMFFRRJCL-FUHWJXTLSA-N
XLogP2.19
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate (CID 66871344) is (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate is O=C(N[C@H]1CC[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)NC1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate?
The InChIKey is PQVVYNMFFRRJCL-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-19(15-4-2-1-3-5-15)22-16-8-11-18(21-12-16)20(25)28-13-14-6-9-17(10-7-14)23(26)27/h1-7,9-10,16,18,21H,8,11-13H2,(H,22,24)/t16-,18+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate?
(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate is sourced from PubChem (CID 66871344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).