tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

C17H24Cl2N2O2 — CID 107248989

IUPACtert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCc1cccc(Cl)c1Cl
InChIInChI=1S/C17H24Cl2N2O2/c1-17(2,3)23-16(22)21-9-5-7-13(21)11-20-10-12-6-4-8-14(18)15(12)19/h4,6,8,13,20H,5,7,9-11H2,1-3H3
InChIKeyBKDUPIJVGOFGSP-UHFFFAOYSA-N
MW359.30 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 107248989) has the molecular formula C17H24Cl2N2O2 and a molecular weight of 359.30 g/mol. Its IUPAC name is tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID107248989
Molecular FormulaC17H24Cl2N2O2
Molecular Weight359.30 g/mol
Exact Mass358.12
IUPAC Nametert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCc1cccc(Cl)c1Cl
InChIInChI=1S/C17H24Cl2N2O2/c1-17(2,3)23-16(22)21-9-5-7-13(21)11-20-10-12-6-4-8-14(18)15(12)19/h4,6,8,13,20H,5,7,9-11H2,1-3H3
InChIKeyBKDUPIJVGOFGSP-UHFFFAOYSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
tert-butyl 2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106637826
tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172791
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl 2-[[(3-methyl-4-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634508
tert-butyl 2-[[(4-methyl-3-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634517
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 71631733
tert-butyl (2S)-2-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173532
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103778032
tert-butyl 2-[(1,2-oxazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 107248989) is tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCc1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BKDUPIJVGOFGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O2/c1-17(2,3)23-16(22)21-9-5-7-13(21)11-20-10-12-6-4-8-14(18)15(12)19/h4,6,8,13,20H,5,7,9-11H2,1-3H3.
What are the key properties of tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 359.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107248989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).