[(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate

C17H23ClN2O4S — CID 139979988

IUPAC[(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate
SMILESC/N=C1\CCCN1[C@@H]1c2cc(Cl)ccc2OC(C)(C)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C17H23ClN2O4S/c1-17(2)16(24-25(4,21)22)15(20-9-5-6-14(20)19-3)12-10-11(18)7-8-13(12)23-17/h7-8,10,15-16H,5-6,9H2,1-4H3/b19-14+/t15-,16+/m1/s1
InChIKeyVRRMKTPTCRQCKY-AKOCJZKKSA-N
MW386.90 g/mol
LogP3.02
Rot. Bonds3

About [(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate

[(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate (PubChem CID 139979988) has the molecular formula C17H23ClN2O4S and a molecular weight of 386.90 g/mol. Its IUPAC name is [(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate
PubChem CID139979988
Molecular FormulaC17H23ClN2O4S
Molecular Weight386.90 g/mol
Exact Mass386.11
IUPAC Name[(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate
SMILESC/N=C1\CCCN1[C@@H]1c2cc(Cl)ccc2OC(C)(C)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C17H23ClN2O4S/c1-17(2)16(24-25(4,21)22)15(20-9-5-6-14(20)19-3)12-10-11(18)7-8-13(12)23-17/h7-8,10,15-16H,5-6,9H2,1-4H3/b19-14+/t15-,16+/m1/s1
InChIKeyVRRMKTPTCRQCKY-AKOCJZKKSA-N
XLogP3.02
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate?
The IUPAC name of [(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate (CID 139979988) is [(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate?
The canonical SMILES for [(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate is C/N=C1\CCCN1[C@@H]1c2cc(Cl)ccc2OC(C)(C)[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate?
The InChIKey is VRRMKTPTCRQCKY-AKOCJZKKSA-N. The full InChI is InChI=1S/C17H23ClN2O4S/c1-17(2)16(24-25(4,21)22)15(20-9-5-6-14(20)19-3)12-10-11(18)7-8-13(12)23-17/h7-8,10,15-16H,5-6,9H2,1-4H3/b19-14+/t15-,16+/m1/s1.
What are the key properties of [(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate?
[(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate has a molecular weight of 386.90 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate is sourced from PubChem (CID 139979988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).