(3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol

C17H24N2O3 — CID 88771836

IUPAC(3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol
SMILESC/C(=N\O)c1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C17H24N2O3/c1-11(18-21)12-6-7-14-13(10-12)15(19-8-4-5-9-19)16(20)17(2,3)22-14/h6-7,10,15-16,20-21H,4-5,8-9H2,1-3H3/b18-11+/t15-,16+/m1/s1
InChIKeyXLVGJGQVZRMODC-MAIUNSNDSA-N
MW304.39 g/mol
LogP2.55
Rot. Bonds2

About (3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol

(3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol (PubChem CID 88771836) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol
PubChem CID88771836
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol
SMILESC/C(=N\O)c1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C17H24N2O3/c1-11(18-21)12-6-7-14-13(10-12)15(19-8-4-5-9-19)16(20)17(2,3)22-14/h6-7,10,15-16,20-21H,4-5,8-9H2,1-3H3/b18-11+/t15-,16+/m1/s1
InChIKeyXLVGJGQVZRMODC-MAIUNSNDSA-N
XLogP2.55
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol (CID 88771836) is (3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol is C/C(=N\O)c1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2.
What is the InChIKey of (3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol?
The InChIKey is XLVGJGQVZRMODC-MAIUNSNDSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11(18-21)12-6-7-14-13(10-12)15(19-8-4-5-9-19)16(20)17(2,3)22-14/h6-7,10,15-16,20-21H,4-5,8-9H2,1-3H3/b18-11+/t15-,16+/m1/s1.
What are the key properties of (3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol?
(3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol has a molecular weight of 304.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 88771836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).