1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid

C19H28ClFN2O7 — CID 69060498

IUPAC1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid
SMILESCC(C)(O)CN(Cc1c(F)cccc1Cl)[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H22ClFN2O.C4H6O6/c1-15(2,20)10-19(11-6-7-18-8-11)9-12-13(16)4-3-5-14(12)17;5-1(3(7)8)2(6)4(9)10/h3-5,11,18,20H,6-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m0./s1
InChIKeyUHFGXYYJDMACOU-MERQFXBCSA-N
MW450.89 g/mol
LogP0.29
Rot. Bonds8

About 1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid

1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid (PubChem CID 69060498) has the molecular formula C19H28ClFN2O7 and a molecular weight of 450.89 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid
PubChem CID69060498
Molecular FormulaC19H28ClFN2O7
Molecular Weight450.89 g/mol
Exact Mass450.16
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid
SMILESCC(C)(O)CN(Cc1c(F)cccc1Cl)[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H22ClFN2O.C4H6O6/c1-15(2,20)10-19(11-6-7-18-8-11)9-12-13(16)4-3-5-14(12)17;5-1(3(7)8)2(6)4(9)10/h3-5,11,18,20H,6-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m0./s1
InChIKeyUHFGXYYJDMACOU-MERQFXBCSA-N
XLogP0.29
TPSA150.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid (CID 69060498) is 1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid is CC(C)(O)CN(Cc1c(F)cccc1Cl)[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid?
The InChIKey is UHFGXYYJDMACOU-MERQFXBCSA-N. The full InChI is InChI=1S/C15H22ClFN2O.C4H6O6/c1-15(2,20)10-19(11-6-7-18-8-11)9-12-13(16)4-3-5-14(12)17;5-1(3(7)8)2(6)4(9)10/h3-5,11,18,20H,6-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m0./s1.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid?
1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid has a molecular weight of 450.89 g/mol, XLogP of 0.29, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69060498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).