(3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol

C19H23NO2 — CID 13223061

IUPAC(3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol
SMILESCC1(C)Oc2c(ccc3ccccc23)[C@@H](N2CCCC2)[C@@H]1O
InChIInChI=1S/C19H23NO2/c1-19(2)18(21)16(20-11-5-6-12-20)15-10-9-13-7-3-4-8-14(13)17(15)22-19/h3-4,7-10,16,18,21H,5-6,11-12H2,1-2H3/t16-,18+/m1/s1
InChIKeyJNRKINCNLRXJDC-AEFFLSMTSA-N
MW297.40 g/mol
LogP3.51
Rot. Bonds1

About (3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol

(3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol (PubChem CID 13223061) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol
PubChem CID13223061
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol
SMILESCC1(C)Oc2c(ccc3ccccc23)[C@@H](N2CCCC2)[C@@H]1O
InChIInChI=1S/C19H23NO2/c1-19(2)18(21)16(20-11-5-6-12-20)15-10-9-13-7-3-4-8-14(13)17(15)22-19/h3-4,7-10,16,18,21H,5-6,11-12H2,1-2H3/t16-,18+/m1/s1
InChIKeyJNRKINCNLRXJDC-AEFFLSMTSA-N
XLogP3.51
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol?
The IUPAC name of (3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol (CID 13223061) is (3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol.
What is the SMILES notation for (3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol?
The canonical SMILES for (3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol is CC1(C)Oc2c(ccc3ccccc23)[C@@H](N2CCCC2)[C@@H]1O.
What is the InChIKey of (3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol?
The InChIKey is JNRKINCNLRXJDC-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H23NO2/c1-19(2)18(21)16(20-11-5-6-12-20)15-10-9-13-7-3-4-8-14(13)17(15)22-19/h3-4,7-10,16,18,21H,5-6,11-12H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol?
(3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol has a molecular weight of 297.40 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrobenzo[h]chromen-3-ol is sourced from PubChem (CID 13223061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).