methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate

C14H16F2N2O3 — CID 107120672

IUPACmethyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C14H16F2N2O3/c1-21-14(20)11-4-2-3-5-18(11)13(19)9-6-8(15)7-10(17)12(9)16/h6-7,11H,2-5,17H2,1H3
InChIKeySXCOWAMDHCVLAH-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.71
Rot. Bonds2

About methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate

methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate (PubChem CID 107120672) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate
PubChem CID107120672
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C14H16F2N2O3/c1-21-14(20)11-4-2-3-5-18(11)13(19)9-6-8(15)7-10(17)12(9)16/h6-7,11H,2-5,17H2,1H3
InChIKeySXCOWAMDHCVLAH-UHFFFAOYSA-N
XLogP1.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3,5-difluorobenzoyl)piperidine-2-carboxylate
CID 115280018
methyl 1-(5-amino-2-bromo-4-fluorobenzoyl)piperidine-2-carboxylate
CID 62814561
methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103295910
methyl 1-(2,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410121
methyl (2R)-1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 79835988
methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 63188918
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
methyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80975676
methyl (2R)-1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 81002507
methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate
CID 102705020
methyl 1-(5-fluoropyridine-3-carbonyl)piperidine-2-carboxylate
CID 113256468
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate (CID 107120672) is methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1cc(F)cc(N)c1F.
What is the InChIKey of methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate?
The InChIKey is SXCOWAMDHCVLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-21-14(20)11-4-2-3-5-18(11)13(19)9-6-8(15)7-10(17)12(9)16/h6-7,11H,2-5,17H2,1H3.
What are the key properties of methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate?
methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate is sourced from PubChem (CID 107120672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).