N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide

C12H15N3O2 — CID 54185498

IUPACN-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide
SMILESN/C(=N\C(=O)c1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C12H15N3O2/c13-12(15-7-6-10(16)8-15)14-11(17)9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H2,13,14,17)/t10-/m1/s1
InChIKeyPEURDCUXLYHGFZ-SNVBAGLBSA-N
MW233.27 g/mol
LogP0.21
Rot. Bonds1

About N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide

N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide (PubChem CID 54185498) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide.

Molecular Properties

Compound NameN-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide
PubChem CID54185498
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide
SMILESN/C(=N\C(=O)c1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C12H15N3O2/c13-12(15-7-6-10(16)8-15)14-11(17)9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H2,13,14,17)/t10-/m1/s1
InChIKeyPEURDCUXLYHGFZ-SNVBAGLBSA-N
XLogP0.21
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide?
The IUPAC name of N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide (CID 54185498) is N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide.
What is the SMILES notation for N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide?
The canonical SMILES for N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide is N/C(=N\C(=O)c1ccccc1)N1CC[C@@H](O)C1.
What is the InChIKey of N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide?
The InChIKey is PEURDCUXLYHGFZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-12(15-7-6-10(16)8-15)14-11(17)9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H2,13,14,17)/t10-/m1/s1.
What are the key properties of N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide?
N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide has a molecular weight of 233.27 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]benzamide is sourced from PubChem (CID 54185498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).