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

C16H19N3O5 — CID 139261912

IUPACmethyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(NC=O)cc2)CN1C(C)=O
InChIInChI=1S/C16H19N3O5/c1-10(21)19-8-13(7-14(19)16(23)24-2)18-15(22)11-3-5-12(6-4-11)17-9-20/h3-6,9,13-14H,7-8H2,1-2H3,(H,17,20)(H,18,22)/t13-,14-/m0/s1
InChIKeyFLALRKLMWVGNLM-KBPBESRZSA-N
MW333.34 g/mol
LogP0.15
Rot. Bonds5

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

methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 139261912) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID139261912
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(NC=O)cc2)CN1C(C)=O
InChIInChI=1S/C16H19N3O5/c1-10(21)19-8-13(7-14(19)16(23)24-2)18-15(22)11-3-5-12(6-4-11)17-9-20/h3-6,9,13-14H,7-8H2,1-2H3,(H,17,20)(H,18,22)/t13-,14-/m0/s1
InChIKeyFLALRKLMWVGNLM-KBPBESRZSA-N
XLogP0.15
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate (CID 139261912) is methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(NC=O)cc2)CN1C(C)=O.
What is the InChIKey of methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is FLALRKLMWVGNLM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-10(21)19-8-13(7-14(19)16(23)24-2)18-15(22)11-3-5-12(6-4-11)17-9-20/h3-6,9,13-14H,7-8H2,1-2H3,(H,17,20)(H,18,22)/t13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-acetyl-4-[(4-formamidobenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139261912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).