4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate

C20H21N4O5- — CID 9090976

IUPAC4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1[O-])[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H22N4O5/c25-18-9-8-17(24(28)29)11-15(18)12-21-19(26)14-5-4-10-23(13-14)20(27)22-16-6-2-1-3-7-16/h1-3,6-9,11,14,25H,4-5,10,12-13H2,(H,21,26)(H,22,27)/p-1/t14-/m1/s1
InChIKeyBWWGEDHYTCUQEK-CQSZACIVSA-M
MW397.41 g/mol
LogP2.23
Rot. Bonds5

About 4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate

4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate (PubChem CID 9090976) has the molecular formula C20H21N4O5- and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate
PubChem CID9090976
Molecular FormulaC20H21N4O5-
Molecular Weight397.41 g/mol
Exact Mass397.15
IUPAC Name4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate
SMILESO=C(NCc1cc([N+](=O)[O-])ccc1[O-])[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H22N4O5/c25-18-9-8-17(24(28)29)11-15(18)12-21-19(26)14-5-4-10-23(13-14)20(27)22-16-6-2-1-3-7-16/h1-3,6-9,11,14,25H,4-5,10,12-13H2,(H,21,26)(H,22,27)/p-1/t14-/m1/s1
InChIKeyBWWGEDHYTCUQEK-CQSZACIVSA-M
XLogP2.23
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
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

(3R)-3-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9069548
(3R)-1-N-phenyl-3-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 8532806
3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 74650206
(3S)-3-N-[(2-methoxyphenyl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9083501
3-N-(2-anilino-2-oxoethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55991364
(3S)-3-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9074260
1-N-phenyl-3-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]piperidine-1,3-dicarboxamide
CID 55454864
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297
(3S)-3-N-(furan-2-ylmethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 7435298
(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide
CID 25493170
(3R)-3-N-benzyl-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 51686692
1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 42924924

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate?
The IUPAC name of 4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate (CID 9090976) is 4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate.
What is the SMILES notation for 4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate?
The canonical SMILES for 4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate is O=C(NCc1cc([N+](=O)[O-])ccc1[O-])[C@@H]1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of 4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate?
The InChIKey is BWWGEDHYTCUQEK-CQSZACIVSA-M. The full InChI is InChI=1S/C20H22N4O5/c25-18-9-8-17(24(28)29)11-15(18)12-21-19(26)14-5-4-10-23(13-14)20(27)22-16-6-2-1-3-7-16/h1-3,6-9,11,14,25H,4-5,10,12-13H2,(H,21,26)(H,22,27)/p-1/t14-/m1/s1.
What are the key properties of 4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate?
4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate has a molecular weight of 397.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate is sourced from PubChem (CID 9090976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).