tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate

C15H22Cl2N4O2 — CID 97172791

IUPACtert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNCc1cnc(Cl)nc1Cl
InChIInChI=1S/C15H22Cl2N4O2/c1-15(2,3)23-14(22)21-6-4-5-11(21)9-18-7-10-8-19-13(17)20-12(10)16/h8,11,18H,4-7,9H2,1-3H3/t11-/m0/s1
InChIKeyNTEVFLGZFVKISE-NSHDSACASA-N
MW361.27 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97172791) has the molecular formula C15H22Cl2N4O2 and a molecular weight of 361.27 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID97172791
Molecular FormulaC15H22Cl2N4O2
Molecular Weight361.27 g/mol
Exact Mass360.11
IUPAC Nametert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNCc1cnc(Cl)nc1Cl
InChIInChI=1S/C15H22Cl2N4O2/c1-15(2,3)23-14(22)21-6-4-5-11(21)9-18-7-10-8-19-13(17)20-12(10)16/h8,11,18H,4-7,9H2,1-3H3/t11-/m0/s1
InChIKeyNTEVFLGZFVKISE-NSHDSACASA-N
XLogP3.27
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 71631733
tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248989
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl (2R)-2-[(pyrazin-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172794
tert-butyl 2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106637826
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106393232
tert-butyl 2-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103778032
tert-butyl 2-[[(4-methyl-3-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634517
tert-butyl 2-[[(3-methyl-4-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634508
tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168287

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 97172791) is tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNCc1cnc(Cl)nc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NTEVFLGZFVKISE-NSHDSACASA-N. The full InChI is InChI=1S/C15H22Cl2N4O2/c1-15(2,3)23-14(22)21-6-4-5-11(21)9-18-7-10-8-19-13(17)20-12(10)16/h8,11,18H,4-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 361.27 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97172791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).