methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate

C12H15F2N3O2 — CID 177207102

IUPACmethyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc([C@H]2CC[C@@H](C(F)F)N2)c(N)cn1
InChIInChI=1S/C12H15F2N3O2/c1-19-12(18)10-4-6(7(15)5-16-10)8-2-3-9(17-8)11(13)14/h4-5,8-9,11,17H,2-3,15H2,1H3/t8-,9+/m1/s1
InChIKeyKDXGRHKPQAGGKS-BDAKNGLRSA-N
MW271.27 g/mol
LogP1.51
Rot. Bonds3

About methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate

methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate (PubChem CID 177207102) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate
PubChem CID177207102
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Namemethyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc([C@H]2CC[C@@H](C(F)F)N2)c(N)cn1
InChIInChI=1S/C12H15F2N3O2/c1-19-12(18)10-4-6(7(15)5-16-10)8-2-3-9(17-8)11(13)14/h4-5,8-9,11,17H,2-3,15H2,1H3/t8-,9+/m1/s1
InChIKeyKDXGRHKPQAGGKS-BDAKNGLRSA-N
XLogP1.51
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetamido-4-aminopyridine-2-carboxylate
CID 86044714
tert-butyl (3R)-3-(5-amino-2-methoxycarbonyl-4-pyridinyl)morpholine-4-carboxylate
CID 177204743
methyl 5-amino-4-(oxetan-2-ylmethylamino)pyridine-2-carboxylate
CID 163570552
methyl 4-chloro-5-(difluoromethyl)pyridine-2-carboxylate
CID 124706094
methyl 5-amino-4-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyridine-2-carboxylate
CID 150983150
methyl 4-(1-cyclopropylpyrazol-4-yl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 147197089
methyl 5-amino-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 130102197
4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate
CID 156566008
tert-butyl (3R)-5-(5-amino-2-methoxycarbonyl-4-pyridinyl)-3-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 177206664
methyl 1,2-dihydro-1,6-naphthyridine-7-carboxylate
CID 141445688
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
methyl 4-methyl-5-propan-2-ylpyridine-2-carboxylate
CID 130210234

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate (CID 177207102) is methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate is COC(=O)c1cc([C@H]2CC[C@@H](C(F)F)N2)c(N)cn1.
What is the InChIKey of methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate?
The InChIKey is KDXGRHKPQAGGKS-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-19-12(18)10-4-6(7(15)5-16-10)8-2-3-9(17-8)11(13)14/h4-5,8-9,11,17H,2-3,15H2,1H3/t8-,9+/m1/s1.
What are the key properties of methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate?
methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate has a molecular weight of 271.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[(2R,5S)-5-(difluoromethyl)pyrrolidin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 177207102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).