(1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol

C27H31Cl2N3O5 — CID 172940659

About (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol

(1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 172940659) has the molecular formula C27H31Cl2N3O5 and a molecular weight of 548.47 g/mol. Its IUPAC name is (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

• Compound Name: (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
• PubChem CID: 172940659
• Molecular Formula: C27H31Cl2N3O5
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.16
• IUPAC Name: (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
• SMILES: COC(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)/C(=N/O)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C27H31Cl2N3O5/c1-35-27(25(31-34)24-14-17-12-18(28)5-9-22(17)37-24)30-21(15-32-10-2-3-11-32)26(33)16-4-8-23(20(29)13-16)36-19-6-7-19/h4-5,8-9,12-14,19,21,26-27,30,33-34H,2-3,6-7,10-11,15H2,1H3/b31-25+/t21-,26-,27?/m1/s1
• InChIKey: JZDYQSBMLRJALM-ZRGFPAPOSA-N
• XLogP: 5.22
• TPSA: 99.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol?

The IUPAC name of (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol (CID 172940659) is (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol.

What is the SMILES notation for (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol?

The canonical SMILES for (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol is COC(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)/C(=N/O)c1cc2cc(Cl)ccc2o1.

What is the InChIKey of (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol?

The InChIKey is JZDYQSBMLRJALM-ZRGFPAPOSA-N. The full InChI is InChI=1S/C27H31Cl2N3O5/c1-35-27(25(31-34)24-14-17-12-18(28)5-9-22(17)37-24)30-21(15-32-10-2-3-11-32)26(33)16-4-8-23(20(29)13-16)36-19-6-7-19/h4-5,8-9,12-14,19,21,26-27,30,33-34H,2-3,6-7,10-11,15H2,1H3/b31-25+/t21-,26-,27?/m1/s1.

What are the key properties of (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol?

(1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 548.47 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-[[(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyimino-1-methoxyethyl]amino]-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 172940659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).