(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid

C13H17N3O4 — CID 66513246

IUPAC(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c14-12(13(17)18)9-4-5-10(11(8-9)16(19)20)15-6-2-1-3-7-15/h4-5,8,12H,1-3,6-7,14H2,(H,17,18)/t12-/m0/s1
InChIKeyCNSURYHRFVRMAD-LBPRGKRZSA-N
MW279.30 g/mol
LogP1.67
Rot. Bonds4

About (2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid

(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid (PubChem CID 66513246) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid
PubChem CID66513246
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c14-12(13(17)18)9-4-5-10(11(8-9)16(19)20)15-6-2-1-3-7-15/h4-5,8,12H,1-3,6-7,14H2,(H,17,18)/t12-/m0/s1
InChIKeyCNSURYHRFVRMAD-LBPRGKRZSA-N
XLogP1.67
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.67
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

(2R)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)ethanol
CID 66515936
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 170874629
2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid
CID 77128938
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
CID 170884816
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
CID 143209121
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid (CID 66513246) is (2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid is N[C@H](C(=O)O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid?
The InChIKey is CNSURYHRFVRMAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-12(13(17)18)9-4-5-10(11(8-9)16(19)20)15-6-2-1-3-7-15/h4-5,8,12H,1-3,6-7,14H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid?
(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid has a molecular weight of 279.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid is sourced from PubChem (CID 66513246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).