(5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate

C12H14ClN3O3 — CID 175726244

IUPAC(5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate
SMILESO=C(CC1CCNC1)OC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H14ClN3O3/c13-9-1-2-10(15-7-9)16-12(18)19-11(17)5-8-3-4-14-6-8/h1-2,7-8,14H,3-6H2,(H,15,16,18)
InChIKeyNAMBHFLGNLSPRZ-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.81
Rot. Bonds3

About (5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate

(5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate (PubChem CID 175726244) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate
PubChem CID175726244
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name(5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate
SMILESO=C(CC1CCNC1)OC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C12H14ClN3O3/c13-9-1-2-10(15-7-9)16-12(18)19-11(17)5-8-3-4-14-6-8/h1-2,7-8,14H,3-6H2,(H,15,16,18)
InChIKeyNAMBHFLGNLSPRZ-UHFFFAOYSA-N
XLogP1.81
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate?
The IUPAC name of (5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate (CID 175726244) is (5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate.
What is the SMILES notation for (5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate?
The canonical SMILES for (5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate is O=C(CC1CCNC1)OC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate?
The InChIKey is NAMBHFLGNLSPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-9-1-2-10(15-7-9)16-12(18)19-11(17)5-8-3-4-14-6-8/h1-2,7-8,14H,3-6H2,(H,15,16,18).
What are the key properties of (5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate?
(5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate has a molecular weight of 283.71 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)carbamoyl 2-pyrrolidin-3-ylacetate is sourced from PubChem (CID 175726244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).