2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid

C14H25N7O4 — CID 171710574

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCn2cnnn2)N1C.O=CO
InChIInChI=1S/C13H23N7O2.CH2O2/c1-10(21)15-8-12-4-3-11(19(12)2)7-13(22)14-5-6-20-9-16-17-18-20;2-1-3/h9,11-12H,3-8H2,1-2H3,(H,14,22)(H,15,21);1H,(H,2,3)/t11-,12+;/m0./s1
InChIKeyPJCWXFSRNVTZIS-ZVWHLABXSA-N
MW355.40 g/mol
LogP-1.52
Rot. Bonds7

About 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid

2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid (PubChem CID 171710574) has the molecular formula C14H25N7O4 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid
PubChem CID171710574
Molecular FormulaC14H25N7O4
Molecular Weight355.40 g/mol
Exact Mass355.20
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCn2cnnn2)N1C.O=CO
InChIInChI=1S/C13H23N7O2.CH2O2/c1-10(21)15-8-12-4-3-11(19(12)2)7-13(22)14-5-6-20-9-16-17-18-20;2-1-3/h9,11-12H,3-8H2,1-2H3,(H,14,22)(H,15,21);1H,(H,2,3)/t11-,12+;/m0./s1
InChIKeyPJCWXFSRNVTZIS-ZVWHLABXSA-N
XLogP-1.52
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid (CID 171710574) is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid is CC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCn2cnnn2)N1C.O=CO.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid?
The InChIKey is PJCWXFSRNVTZIS-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H23N7O2.CH2O2/c1-10(21)15-8-12-4-3-11(19(12)2)7-13(22)14-5-6-20-9-16-17-18-20;2-1-3/h9,11-12H,3-8H2,1-2H3,(H,14,22)(H,15,21);1H,(H,2,3)/t11-,12+;/m0./s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid?
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid has a molecular weight of 355.40 g/mol, XLogP of -1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid is sourced from PubChem (CID 171710574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).