(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol

C17H24N2O4 — CID 70617911

IUPAC(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCC1CC(C)N([C@@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@H]2O)C1
InChIInChI=1S/C17H24N2O4/c1-10-7-11(2)18(9-10)15-13-8-12(19(21)22)5-6-14(13)23-17(3,4)16(15)20/h5-6,8,10-11,15-16,20H,7,9H2,1-4H3/t10?,11?,15-,16+/m1/s1
InChIKeySTPWCTQMFIAARZ-DETCHVMESA-N
MW320.39 g/mol
LogP2.90
Rot. Bonds2

About (3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol

(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 70617911) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID70617911
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCC1CC(C)N([C@@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@H]2O)C1
InChIInChI=1S/C17H24N2O4/c1-10-7-11(2)18(9-10)15-13-8-12(19(21)22)5-6-14(13)23-17(3,4)16(15)20/h5-6,8,10-11,15-16,20H,7,9H2,1-4H3/t10?,11?,15-,16+/m1/s1
InChIKeySTPWCTQMFIAARZ-DETCHVMESA-N
XLogP2.90
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
[3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
CID 15734829
(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
CID 45259301
2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one
CID 19788111
(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
CID 13222945
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
CID 18645510
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol (CID 70617911) is (3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol is CC1CC(C)N([C@@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@H]2O)C1.
What is the InChIKey of (3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is STPWCTQMFIAARZ-DETCHVMESA-N. The full InChI is InChI=1S/C17H24N2O4/c1-10-7-11(2)18(9-10)15-13-8-12(19(21)22)5-6-14(13)23-17(3,4)16(15)20/h5-6,8,10-11,15-16,20H,7,9H2,1-4H3/t10?,11?,15-,16+/m1/s1.
What are the key properties of (3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 320.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 70617911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).