(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol

C19H29ClN2O4 — CID 28961842

IUPAC(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1cccc(Cl)c1
InChIInChI=1S/C19H29ClN2O4/c1-25-12-15-6-3-7-22(15)18-16(26-17(11-23)19(18)24)10-21-9-13-4-2-5-14(20)8-13/h2,4-5,8,15-19,21,23-24H,3,6-7,9-12H2,1H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyRNTDEDZGQGKXSH-ZSXDVEMLSA-N
MW384.90 g/mol
LogP1.03
Rot. Bonds8

About (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol

(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol (PubChem CID 28961842) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
PubChem CID28961842
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1cccc(Cl)c1
InChIInChI=1S/C19H29ClN2O4/c1-25-12-15-6-3-7-22(15)18-16(26-17(11-23)19(18)24)10-21-9-13-4-2-5-14(20)8-13/h2,4-5,8,15-19,21,23-24H,3,6-7,9-12H2,1H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyRNTDEDZGQGKXSH-ZSXDVEMLSA-N
XLogP1.03
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol (CID 28961842) is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol is COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1cccc(Cl)c1.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
The InChIKey is RNTDEDZGQGKXSH-ZSXDVEMLSA-N. The full InChI is InChI=1S/C19H29ClN2O4/c1-25-12-15-6-3-7-22(15)18-16(26-17(11-23)19(18)24)10-21-9-13-4-2-5-14(20)8-13/h2,4-5,8,15-19,21,23-24H,3,6-7,9-12H2,1H3/t15-,16-,17+,18+,19-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol has a molecular weight of 384.90 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol is sourced from PubChem (CID 28961842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).