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

C17H26ClN3O3 — CID 70819809

IUPACtert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(=O)NC1CC=CC(Cl)=C1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H26ClN3O3/c1-11(22)19-14-7-5-6-13(18)15(14)20-12-8-9-21(10-12)16(23)24-17(2,3)4/h5-6,12,14,20H,7-10H2,1-4H3,(H,19,22)/t12-,14?/m1/s1
InChIKeyPCIMOKYJUIYNCO-PUODRLBUSA-N
MW355.87 g/mol
LogP2.50
Rot. Bonds3

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

tert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 70819809) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate
PubChem CID70819809
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Nametert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(=O)NC1CC=CC(Cl)=C1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H26ClN3O3/c1-11(22)19-14-7-5-6-13(18)15(14)20-12-8-9-21(10-12)16(23)24-17(2,3)4/h5-6,12,14,20H,7-10H2,1-4H3,(H,19,22)/t12-,14?/m1/s1
InChIKeyPCIMOKYJUIYNCO-PUODRLBUSA-N
XLogP2.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.50
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-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate (CID 70819809) is tert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate is CC(=O)NC1CC=CC(Cl)=C1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is PCIMOKYJUIYNCO-PUODRLBUSA-N. The full InChI is InChI=1S/C17H26ClN3O3/c1-11(22)19-14-7-5-6-13(18)15(14)20-12-8-9-21(10-12)16(23)24-17(2,3)4/h5-6,12,14,20H,7-10H2,1-4H3,(H,19,22)/t12-,14?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 355.87 g/mol, XLogP of 2.50, 3 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-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70819809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).