benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate

C17H17ClF2N4O2 — CID 118891987

IUPACbenzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(F)[C@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C17H17ClF2N4O2/c18-13-8-21-15(22-9-13)23-10-14-17(19,20)6-7-24(14)16(25)26-11-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,21,22,23)/t14-/m1/s1
InChIKeyCLRXVENMPMYWAI-CQSZACIVSA-N
MW382.80 g/mol
LogP3.59
Rot. Bonds5

About benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate

benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 118891987) has the molecular formula C17H17ClF2N4O2 and a molecular weight of 382.80 g/mol. Its IUPAC name is benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID118891987
Molecular FormulaC17H17ClF2N4O2
Molecular Weight382.80 g/mol
Exact Mass382.10
IUPAC Namebenzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(F)[C@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C17H17ClF2N4O2/c18-13-8-21-15(22-9-13)23-10-14-17(19,20)6-7-24(14)16(25)26-11-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,21,22,23)/t14-/m1/s1
InChIKeyCLRXVENMPMYWAI-CQSZACIVSA-N
XLogP3.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 130313618
benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate
CID 130342154
(2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
CID 145018830
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118865499
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 176842241

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate (CID 118891987) is benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(F)(F)[C@H]1CNc1ncc(Cl)cn1.
What is the InChIKey of benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is CLRXVENMPMYWAI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17ClF2N4O2/c18-13-8-21-15(22-9-13)23-10-14-17(19,20)6-7-24(14)16(25)26-11-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,21,22,23)/t14-/m1/s1.
What are the key properties of benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate?
benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 382.80 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118891987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).