[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate

C18H22N4O3 — CID 155997900

IUPAC[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate
SMILESCn1ccnc1CN1C[C@H](CC(N)=O)[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C18H22N4O3/c1-21-8-7-20-17(21)12-22-10-14(9-16(19)23)15(11-22)25-18(24)13-5-3-2-4-6-13/h2-8,14-15H,9-12H2,1H3,(H2,19,23)/t14-,15+/m0/s1
InChIKeyNACDOMHVGZYRMM-LSDHHAIUSA-N
MW342.40 g/mol
LogP0.95
Rot. Bonds6

About [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate

[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate (PubChem CID 155997900) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate
PubChem CID155997900
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate
SMILESCn1ccnc1CN1C[C@H](CC(N)=O)[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C18H22N4O3/c1-21-8-7-20-17(21)12-22-10-14(9-16(19)23)15(11-22)25-18(24)13-5-3-2-4-6-13/h2-8,14-15H,9-12H2,1H3,(H2,19,23)/t14-,15+/m0/s1
InChIKeyNACDOMHVGZYRMM-LSDHHAIUSA-N
XLogP0.95
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate (CID 155997900) is [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate is Cn1ccnc1CN1C[C@H](CC(N)=O)[C@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate?
The InChIKey is NACDOMHVGZYRMM-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21-8-7-20-17(21)12-22-10-14(9-16(19)23)15(11-22)25-18(24)13-5-3-2-4-6-13/h2-8,14-15H,9-12H2,1H3,(H2,19,23)/t14-,15+/m0/s1.
What are the key properties of [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate?
[(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate has a molecular weight of 342.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(2-amino-2-oxoethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl] benzoate is sourced from PubChem (CID 155997900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).