tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate

C16H23ClN2O3 — CID 75997763

IUPACtert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(NCc2ccccc2Cl)C1
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(21)19-9-13(14(20)10-19)18-8-11-6-4-5-7-12(11)17/h4-7,13-14,18,20H,8-10H2,1-3H3
InChIKeyOMITUDJOTOYVJU-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 75997763) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID75997763
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(NCc2ccccc2Cl)C1
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(21)19-9-13(14(20)10-19)18-8-11-6-4-5-7-12(11)17/h4-7,13-14,18,20H,8-10H2,1-3H3
InChIKeyOMITUDJOTOYVJU-UHFFFAOYSA-N
XLogP2.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol
CID 158647925
tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
CID 146382599
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
tert-butyl (3R,4R)-3-[2-(4-fluorophenyl)ethylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846366
tert-butyl (3R,4R)-3-hydroxy-4-(octylamino)pyrrolidine-1-carboxylate
CID 126846348
tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
CID 167356541
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate (CID 75997763) is tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C(NCc2ccccc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OMITUDJOTOYVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(21)19-9-13(14(20)10-19)18-8-11-6-4-5-7-12(11)17/h4-7,13-14,18,20H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 75997763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).