tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate

C15H24ClN3O2 — CID 70819766

IUPACtert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC2=C(Cl)C=CCC2N)C1
InChIInChI=1S/C15H24ClN3O2/c1-15(2,3)21-14(20)19-8-7-10(9-19)18-13-11(16)5-4-6-12(13)17/h4-5,10,12,18H,6-9,17H2,1-3H3/t10-,12?/m1/s1
InChIKeyHNLWFQCQOQAFAN-RWANSRKNSA-N
MW313.83 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 70819766) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate
PubChem CID70819766
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Nametert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC2=C(Cl)C=CCC2N)C1
InChIInChI=1S/C15H24ClN3O2/c1-15(2,3)21-14(20)19-8-7-10(9-19)18-13-11(16)5-4-6-12(13)17/h4-5,10,12,18H,6-9,17H2,1-3H3/t10-,12?/m1/s1
InChIKeyHNLWFQCQOQAFAN-RWANSRKNSA-N
XLogP2.32
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate (CID 70819766) is tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC2=C(Cl)C=CCC2N)C1.
What is the InChIKey of tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is HNLWFQCQOQAFAN-RWANSRKNSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-15(2,3)21-14(20)19-8-7-10(9-19)18-13-11(16)5-4-6-12(13)17/h4-5,10,12,18H,6-9,17H2,1-3H3/t10-,12?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 313.83 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70819766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).