ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate

C19H25FN2O5 — CID 94820306

IUPACethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)OC(=O)c2cc(F)cc(C)c2N)C1
InChIInChI=1S/C19H25FN2O5/c1-4-26-18(24)13-6-5-7-22(10-13)17(23)12(3)27-19(25)15-9-14(20)8-11(2)16(15)21/h8-9,12-13H,4-7,10,21H2,1-3H3/t12-,13+/m0/s1
InChIKeyMRIXFOZVTIEJOI-QWHCGFSZSA-N
MW380.42 g/mol
LogP2.06
Rot. Bonds5

About ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate

ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate (PubChem CID 94820306) has the molecular formula C19H25FN2O5 and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate
PubChem CID94820306
Molecular FormulaC19H25FN2O5
Molecular Weight380.42 g/mol
Exact Mass380.17
IUPAC Nameethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)OC(=O)c2cc(F)cc(C)c2N)C1
InChIInChI=1S/C19H25FN2O5/c1-4-26-18(24)13-6-5-7-22(10-13)17(23)12(3)27-19(25)15-9-14(20)8-11(2)16(15)21/h8-9,12-13H,4-7,10,21H2,1-3H3/t12-,13+/m0/s1
InChIKeyMRIXFOZVTIEJOI-QWHCGFSZSA-N
XLogP2.06
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate
CID 86921483
ethyl 1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate;hydrochloride
CID 120872698
ethyl 1-[(2R)-2-amino-3-methylbutanoyl]piperidine-3-carboxylate
CID 79011559
ethyl 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylate
CID 61149152
ethyl 1-[(2S)-2-aminobutanoyl]piperidine-3-carboxylate
CID 79025048
3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate
CID 115536035
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
[(2R)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate
CID 99814130
[(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate
CID 94968318

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate (CID 94820306) is ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)OC(=O)c2cc(F)cc(C)c2N)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate?
The InChIKey is MRIXFOZVTIEJOI-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H25FN2O5/c1-4-26-18(24)13-6-5-7-22(10-13)17(23)12(3)27-19(25)15-9-14(20)8-11(2)16(15)21/h8-9,12-13H,4-7,10,21H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 94820306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).