(3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol

C14H20ClN3O3 — CID 100684898

IUPAC(3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol
SMILESCOc1ncc(Cl)c(N2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)n1
InChIInChI=1S/C14H20ClN3O3/c1-20-14-16-7-10(15)13(17-14)18-5-2-3-11(18)9-8-21-6-4-12(9)19/h7,9,11-12,19H,2-6,8H2,1H3/t9-,11+,12-/m0/s1
InChIKeyIGWBWAAHMWRCDF-WCQGTBRESA-N
MW313.79 g/mol
LogP1.50
Rot. Bonds3

About (3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol

(3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol (PubChem CID 100684898) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is (3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol
PubChem CID100684898
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name(3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol
SMILESCOc1ncc(Cl)c(N2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)n1
InChIInChI=1S/C14H20ClN3O3/c1-20-14-16-7-10(15)13(17-14)18-5-2-3-11(18)9-8-21-6-4-12(9)19/h7,9,11-12,19H,2-6,8H2,1H3/t9-,11+,12-/m0/s1
InChIKeyIGWBWAAHMWRCDF-WCQGTBRESA-N
XLogP1.50
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol?
The IUPAC name of (3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol (CID 100684898) is (3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol.
What is the SMILES notation for (3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol?
The canonical SMILES for (3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol is COc1ncc(Cl)c(N2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)n1.
What is the InChIKey of (3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol?
The InChIKey is IGWBWAAHMWRCDF-WCQGTBRESA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-20-14-16-7-10(15)13(17-14)18-5-2-3-11(18)9-8-21-6-4-12(9)19/h7,9,11-12,19H,2-6,8H2,1H3/t9-,11+,12-/m0/s1.
What are the key properties of (3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol?
(3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol has a molecular weight of 313.79 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2R)-1-(5-chloro-2-methoxypyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol is sourced from PubChem (CID 100684898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).