[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone

C16H24N2O3S — CID 70712194

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C16H24N2O3S/c1-12-6-13(11-22-12)16(20)18-8-14(15(9-18)10-19)7-17-2-4-21-5-3-17/h6,11,14-15,19H,2-5,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyCPKBRQRCSDZWOQ-HUUCEWRRSA-N
MW324.45 g/mol
LogP1.07
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone (PubChem CID 70712194) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone
PubChem CID70712194
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C16H24N2O3S/c1-12-6-13(11-22-12)16(20)18-8-14(15(9-18)10-19)7-17-2-4-21-5-3-17/h6,11,14-15,19H,2-5,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyCPKBRQRCSDZWOQ-HUUCEWRRSA-N
XLogP1.07
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone (CID 70712194) is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone is Cc1cc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)cs1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The InChIKey is CPKBRQRCSDZWOQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12-6-13(11-22-12)16(20)18-8-14(15(9-18)10-19)7-17-2-4-21-5-3-17/h6,11,14-15,19H,2-5,7-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone has a molecular weight of 324.45 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone is sourced from PubChem (CID 70712194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).