[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid

C14H20N4O4 — CID 69260982

IUPAC[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid
SMILESCN1CCCC[C@@H]1CNc1ccc(NC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O4/c1-17-7-3-2-4-11(17)9-15-12-6-5-10(16-14(19)20)8-13(12)18(21)22/h5-6,8,11,15-16H,2-4,7,9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyRZVKVIYGXOUJJT-LLVKDONJSA-N
MW308.34 g/mol
LogP2.58
Rot. Bonds5

About [4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid

[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid (PubChem CID 69260982) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is [4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid
PubChem CID69260982
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid
SMILESCN1CCCC[C@@H]1CNc1ccc(NC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O4/c1-17-7-3-2-4-11(17)9-15-12-6-5-10(16-14(19)20)8-13(12)18(21)22/h5-6,8,11,15-16H,2-4,7,9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyRZVKVIYGXOUJJT-LLVKDONJSA-N
XLogP2.58
TPSA107.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.58
H-Bond Donors ≤ 53
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

4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline
CID 62657724
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 55181036
2-chloro-5-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 62657718
3-methyl-4-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62656714
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline
CID 81310749
2-methoxy-4-methyl-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62659446

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid?
The IUPAC name of [4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid (CID 69260982) is [4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid.
What is the SMILES notation for [4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid?
The canonical SMILES for [4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid is CN1CCCC[C@@H]1CNc1ccc(NC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of [4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid?
The InChIKey is RZVKVIYGXOUJJT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-17-7-3-2-4-11(17)9-15-12-6-5-10(16-14(19)20)8-13(12)18(21)22/h5-6,8,11,15-16H,2-4,7,9H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of [4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid?
[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid has a molecular weight of 308.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid is sourced from PubChem (CID 69260982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).