1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride

C17H24ClNO3 — CID 13223047

IUPAC1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride
SMILESCC(=O)c1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2.Cl
InChIInChI=1S/C17H23NO3.ClH/c1-11(19)12-6-7-14-13(10-12)15(18-8-4-5-9-18)16(20)17(2,3)21-14;/h6-7,10,15-16,20H,4-5,8-9H2,1-3H3;1H/t15-,16+;/m1./s1
InChIKeyDHUZODPRERKXNU-RCPFAERMSA-N
MW325.84 g/mol
LogP2.98
Rot. Bonds2

About 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride

1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride (PubChem CID 13223047) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride
PubChem CID13223047
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride
SMILESCC(=O)c1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2.Cl
InChIInChI=1S/C17H23NO3.ClH/c1-11(19)12-6-7-14-13(10-12)15(18-8-4-5-9-18)16(20)17(2,3)21-14;/h6-7,10,15-16,20H,4-5,8-9H2,1-3H3;1H/t15-,16+;/m1./s1
InChIKeyDHUZODPRERKXNU-RCPFAERMSA-N
XLogP2.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride (CID 13223047) is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride is CC(=O)c1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2.Cl.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride?
The InChIKey is DHUZODPRERKXNU-RCPFAERMSA-N. The full InChI is InChI=1S/C17H23NO3.ClH/c1-11(19)12-6-7-14-13(10-12)15(18-8-4-5-9-18)16(20)17(2,3)21-14;/h6-7,10,15-16,20H,4-5,8-9H2,1-3H3;1H/t15-,16+;/m1./s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride?
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone;hydrochloride is sourced from PubChem (CID 13223047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).