tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate

C15H20ClNO3 — CID 54587731

IUPACtert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1
InChIInChI=1S/C15H20ClNO3/c1-15(2,3)20-14(18)13-8-12(9-17-13)19-11-6-4-5-10(16)7-11/h4-7,12-13,17H,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyJDNODEWPAZXFRG-STQMWFEESA-N
MW297.78 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate

tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 54587731) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
PubChem CID54587731
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nametert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1
InChIInChI=1S/C15H20ClNO3/c1-15(2,3)20-14(18)13-8-12(9-17-13)19-11-6-4-5-10(16)7-11/h4-7,12-13,17H,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyJDNODEWPAZXFRG-STQMWFEESA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Chlorophenoxy)-N-[(3s)-2-Oxotetrahydrofuran-3-Yl]butanamide
CID 50990927
[2-(3-Chloro-phenoxy)-butylamino]-acetic acid
CID 10108471
(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic Acid
CID 10131006
(2S,4S)-4-phenoxypyrrolidine-2-carboxylic Acid
CID 11160066
CID 54582774
CID 54582774
(2S,4S)-4-(3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54587697
4-(4-chlorophenoxy)-N-(2-oxooxolan-3-yl)butanamide
CID 56665646
(2S,4S)-4-[(3-chlorophenoxy)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 54580789
(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
CID 54581820
(2S,4S)-4-(2-chlorophenoxy)pyrrolidine-2-carboxylic acid
CID 54583760
(2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54585716
(2S,4S)-1-(Tert-butoxycarbonyl)-4-(3-chloro-phenoxy)-2-pyrrolidinecarboxylic acid
CID 26192607

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate (CID 54587731) is tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1.
What is the InChIKey of tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is JDNODEWPAZXFRG-STQMWFEESA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(18)13-8-12(9-17-13)19-11-6-4-5-10(16)7-11/h4-7,12-13,17H,8-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate?
tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 297.78 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 54587731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).