tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate

C15H21ClN2O3 — CID 164584435

IUPACtert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(N)cc(Cl)c2)C1
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(19)18-5-4-12(9-18)20-13-7-10(16)6-11(17)8-13/h6-8,12H,4-5,9,17H2,1-3H3
InChIKeyUYXCCNLAGRWYSE-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate

tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate (PubChem CID 164584435) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate
PubChem CID164584435
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nametert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(N)cc(Cl)c2)C1
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(19)18-5-4-12(9-18)20-13-7-10(16)6-11(17)8-13/h6-8,12H,4-5,9,17H2,1-3H3
InChIKeyUYXCCNLAGRWYSE-UHFFFAOYSA-N
XLogP3.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
CID 57433448
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
tert-butyl (3S)-3-[(5-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 140872433
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl (3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 153376600
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate (CID 164584435) is tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(N)cc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is UYXCCNLAGRWYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(19)18-5-4-12(9-18)20-13-7-10(16)6-11(17)8-13/h6-8,12H,4-5,9,17H2,1-3H3.
What are the key properties of tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 312.80 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164584435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).