(3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride

C16H24ClNO3 — CID 13223035

IUPAC(3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCOc1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-16(2)15(18)14(17-8-4-5-9-17)12-10-11(19-3)6-7-13(12)20-16;/h6-7,10,14-15,18H,4-5,8-9H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeyNHBGUKYQXPAOPK-LIOBNPLQSA-N
MW313.82 g/mol
LogP2.79
Rot. Bonds2

About (3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride

(3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 13223035) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is (3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID13223035
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Name(3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCOc1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-16(2)15(18)14(17-8-4-5-9-17)12-10-11(19-3)6-7-13(12)20-16;/h6-7,10,14-15,18H,4-5,8-9H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeyNHBGUKYQXPAOPK-LIOBNPLQSA-N
XLogP2.79
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride (CID 13223035) is (3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride is COc1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2.Cl.
What is the InChIKey of (3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is NHBGUKYQXPAOPK-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H23NO3.ClH/c1-16(2)15(18)14(17-8-4-5-9-17)12-10-11(19-3)6-7-13(12)20-16;/h6-7,10,14-15,18H,4-5,8-9H2,1-3H3;1H/t14-,15+;/m1./s1.
What are the key properties of (3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride?
(3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 313.82 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 13223035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).