(3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid

C17H19FN2O8 — CID 170164257

IUPAC(3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(O[C@@H]2CCN(C(=O)O)C[C@H]2F)c(OC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN2O8/c1-26-16(21)10-6-14(15(27-9-2-3-9)7-12(10)20(24)25)28-13-4-5-19(17(22)23)8-11(13)18/h6-7,9,11,13H,2-5,8H2,1H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyBCJYTHPDRWMPNO-DGCLKSJQSA-N
MW398.34 g/mol
LogP2.39
Rot. Bonds6

About (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid

(3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid (PubChem CID 170164257) has the molecular formula C17H19FN2O8 and a molecular weight of 398.34 g/mol. Its IUPAC name is (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid
PubChem CID170164257
Molecular FormulaC17H19FN2O8
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name(3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(O[C@@H]2CCN(C(=O)O)C[C@H]2F)c(OC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN2O8/c1-26-16(21)10-6-14(15(27-9-2-3-9)7-12(10)20(24)25)28-13-4-5-19(17(22)23)8-11(13)18/h6-7,9,11,13H,2-5,8H2,1H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyBCJYTHPDRWMPNO-DGCLKSJQSA-N
XLogP2.39
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate
CID 146268506
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate
CID 58368717
(3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid
CID 66893557
5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650
4-[4-amino-2-(fluoromethoxy)-5-methoxycarbonylphenoxy]piperidine-1-carboxylic acid
CID 153388265
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
CID 62116825
4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid
CID 156749027
methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate
CID 141439262

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid (CID 170164257) is (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid is COC(=O)c1cc(O[C@@H]2CCN(C(=O)O)C[C@H]2F)c(OC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is BCJYTHPDRWMPNO-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H19FN2O8/c1-26-16(21)10-6-14(15(27-9-2-3-9)7-12(10)20(24)25)28-13-4-5-19(17(22)23)8-11(13)18/h6-7,9,11,13H,2-5,8H2,1H3,(H,22,23)/t11-,13-/m1/s1.
What are the key properties of (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid?
(3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 398.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 170164257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).