tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate

C15H21ClN2O2 — CID 82279498

IUPACtert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(N)ccc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-9-10(17)6-7-12(11)16/h6-7,9,13H,4-5,8,17H2,1-3H3
InChIKeyWMJXCIRBWDFEFC-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.99
Rot. Bonds1

About tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate (PubChem CID 82279498) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
PubChem CID82279498
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nametert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(N)ccc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-9-10(17)6-7-12(11)16/h6-7,9,13H,4-5,8,17H2,1-3H3
InChIKeyWMJXCIRBWDFEFC-UHFFFAOYSA-N
XLogP3.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 146193874
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
CID 172748859
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790
tert-butyl (2R,3R)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54027843
tert-butyl (2R)-2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 86664582
tert-butyl 2-(5-amino-1H-indol-2-yl)piperidine-1-carboxylate
CID 59129176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate (CID 82279498) is tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cc(N)ccc1Cl.
What is the InChIKey of tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is WMJXCIRBWDFEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-9-10(17)6-7-12(11)16/h6-7,9,13H,4-5,8,17H2,1-3H3.
What are the key properties of tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 296.80 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 82279498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).