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

C15H23N3O2 — CID 125453489

IUPACtert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@H]1c1ccc(N)cc1
InChIInChI=1S/C15H23N3O2/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,8-9,16-17H2,1-3H3/t12-,13+/m0/s1
InChIKeyXKHYYWUOAASORQ-QWHCGFSZSA-N
MW277.37 g/mol
LogP2.28
Rot. Bonds1

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

tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate (PubChem CID 125453489) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
PubChem CID125453489
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@H]1c1ccc(N)cc1
InChIInChI=1S/C15H23N3O2/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,8-9,16-17H2,1-3H3/t12-,13+/m0/s1
InChIKeyXKHYYWUOAASORQ-QWHCGFSZSA-N
XLogP2.28
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 84814865
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
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 (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175839857
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 (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate (CID 125453489) is tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N)[C@H]1c1ccc(N)cc1.
What is the InChIKey of tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate?
The InChIKey is XKHYYWUOAASORQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23N3O2/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,8-9,16-17H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate has a molecular weight of 277.37 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 125453489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).