tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate

C15H21ClN2O2 — CID 124671019

IUPACtert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-12(17)13(18)10-4-6-11(16)7-5-10/h4-7,12-13H,8-9,17H2,1-3H3/t12-,13-/m0/s1
InChIKeyQIRIQQGQNSXUCF-STQMWFEESA-N
MW296.80 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate (PubChem CID 124671019) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
PubChem CID124671019
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nametert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-12(17)13(18)10-4-6-11(16)7-5-10/h4-7,12-13H,8-9,17H2,1-3H3/t12-,13-/m0/s1
InChIKeyQIRIQQGQNSXUCF-STQMWFEESA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 84814865
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 83855972
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 90964644
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 82381493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate (CID 124671019) is tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is QIRIQQGQNSXUCF-STQMWFEESA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-12(17)13(18)10-4-6-11(16)7-5-10/h4-7,12-13H,8-9,17H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 296.80 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124671019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).