methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate

C15H17ClN2O4 — CID 25147158

IUPACmethyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(Cl)cc2)CN1C(C)=O
InChIInChI=1S/C15H17ClN2O4/c1-9(19)18-8-12(7-13(18)15(21)22-2)17-14(20)10-3-5-11(16)6-4-10/h3-6,12-13H,7-8H2,1-2H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyNAMIVVVXZIEDQD-STQMWFEESA-N
MW324.76 g/mol
LogP1.23
Rot. Bonds3

About methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 25147158) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID25147158
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Namemethyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(Cl)cc2)CN1C(C)=O
InChIInChI=1S/C15H17ClN2O4/c1-9(19)18-8-12(7-13(18)15(21)22-2)17-14(20)10-3-5-11(16)6-4-10/h3-6,12-13H,7-8H2,1-2H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyNAMIVVVXZIEDQD-STQMWFEESA-N
XLogP1.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate (CID 25147158) is methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(Cl)cc2)CN1C(C)=O.
What is the InChIKey of methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is NAMIVVVXZIEDQD-STQMWFEESA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-9(19)18-8-12(7-13(18)15(21)22-2)17-14(20)10-3-5-11(16)6-4-10/h3-6,12-13H,7-8H2,1-2H3,(H,17,20)/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 324.76 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-acetyl-4-[(4-chlorobenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25147158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).