(3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H20ClN3O4 — CID 122006649

IUPAC(3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NCCOc1ccc(Cl)cn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H20ClN3O4/c17-12-3-4-13(19-8-12)24-7-6-18-15(23)20-9-11-2-1-5-16(11,10-20)14(21)22/h3-4,8,11H,1-2,5-7,9-10H2,(H,18,23)(H,21,22)/t11-,16+/m0/s1
InChIKeyMHJLLAPXBDTVKU-MEDUHNTESA-N
MW353.81 g/mol
LogP2.01
Rot. Bonds5

About (3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122006649) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122006649
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name(3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NCCOc1ccc(Cl)cn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H20ClN3O4/c17-12-3-4-13(19-8-12)24-7-6-18-15(23)20-9-11-2-1-5-16(11,10-20)14(21)22/h3-4,8,11H,1-2,5-7,9-10H2,(H,18,23)(H,21,22)/t11-,16+/m0/s1
InChIKeyMHJLLAPXBDTVKU-MEDUHNTESA-N
XLogP2.01
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122006649) is (3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NCCOc1ccc(Cl)cn1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is MHJLLAPXBDTVKU-MEDUHNTESA-N. The full InChI is InChI=1S/C16H20ClN3O4/c17-12-3-4-13(19-8-12)24-7-6-18-15(23)20-9-11-2-1-5-16(11,10-20)14(21)22/h3-4,8,11H,1-2,5-7,9-10H2,(H,18,23)(H,21,22)/t11-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 353.81 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122006649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).