tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid

C15H21FN4O4 — CID 67500384

IUPACtert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1C[C@@H](F)CN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21FN4O4/c1-15(2,3)19(14(21)22)11-6-10(16)8-18(9-11)12-4-5-17-7-13(12)20(23)24/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,21,22)/t10-,11+/m1/s1
InChIKeyJRJMJGOWCQDHID-MNOVXSKESA-N
MW340.36 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid

tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (PubChem CID 67500384) has the molecular formula C15H21FN4O4 and a molecular weight of 340.36 g/mol. Its IUPAC name is tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
PubChem CID67500384
Molecular FormulaC15H21FN4O4
Molecular Weight340.36 g/mol
Exact Mass340.15
IUPAC Nametert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1C[C@@H](F)CN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21FN4O4/c1-15(2,3)19(14(21)22)11-6-10(16)8-18(9-11)12-4-5-17-7-13(12)20(23)24/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,21,22)/t10-,11+/m1/s1
InChIKeyJRJMJGOWCQDHID-MNOVXSKESA-N
XLogP2.69
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
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'}

Analyze tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
[(3S,5R)-1-(3-amino-4-pyridinyl)-5-ethoxypiperidin-3-yl]-tert-butylcarbamic acid
CID 67345862
[1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
CID 90281012
[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 68572610
[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69043143
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
[(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 141444602
(3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 124734466
[(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate
CID 70973048
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid
CID 70981666

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (CID 67500384) is tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1C[C@@H](F)CN(c2ccncc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The InChIKey is JRJMJGOWCQDHID-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21FN4O4/c1-15(2,3)19(14(21)22)11-6-10(16)8-18(9-11)12-4-5-17-7-13(12)20(23)24/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,21,22)/t10-,11+/m1/s1.
What are the key properties of tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid has a molecular weight of 340.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 67500384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).