formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate

C17H23N3O6 — CID 171330591

IUPACformic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CC2CCN(C(=O)CNC(N)=O)C2)c1.O=CO
InChIInChI=1S/C16H21N3O4.CH2O2/c1-23-15(21)13-4-2-3-11(8-13)7-12-5-6-19(10-12)14(20)9-18-16(17)22;2-1-3/h2-4,8,12H,5-7,9-10H2,1H3,(H3,17,18,22);1H,(H,2,3)
InChIKeyZGYDPISSPNTABE-UHFFFAOYSA-N
MW365.39 g/mol
LogP0.23
Rot. Bonds5

About formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate

formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate (PubChem CID 171330591) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Nameformic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate
PubChem CID171330591
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Nameformic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CC2CCN(C(=O)CNC(N)=O)C2)c1.O=CO
InChIInChI=1S/C16H21N3O4.CH2O2/c1-23-15(21)13-4-2-3-11(8-13)7-12-5-6-19(10-12)14(20)9-18-16(17)22;2-1-3/h2-4,8,12H,5-7,9-10H2,1H3,(H3,17,18,22);1H,(H,2,3)
InChIKeyZGYDPISSPNTABE-UHFFFAOYSA-N
XLogP0.23
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.23
H-Bond Donors ≤ 53
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 formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate?
The IUPAC name of formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate (CID 171330591) is formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate.
What is the SMILES notation for formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate?
The canonical SMILES for formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate is COC(=O)c1cccc(CC2CCN(C(=O)CNC(N)=O)C2)c1.O=CO.
What is the InChIKey of formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate?
The InChIKey is ZGYDPISSPNTABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4.CH2O2/c1-23-15(21)13-4-2-3-11(8-13)7-12-5-6-19(10-12)14(20)9-18-16(17)22;2-1-3/h2-4,8,12H,5-7,9-10H2,1H3,(H3,17,18,22);1H,(H,2,3).
What are the key properties of formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate?
formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate has a molecular weight of 365.39 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 171330591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).