(4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol

C13H16ClFN2O — CID 164603387

IUPAC(4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol
SMILESN[C@@H]1c2c(Cl)cccc2C[C@H]1N1CC(O)[C@H](F)C1
InChIInChI=1S/C13H16ClFN2O/c14-8-3-1-2-7-4-10(13(16)12(7)8)17-5-9(15)11(18)6-17/h1-3,9-11,13,18H,4-6,16H2/t9-,10-,11?,13+/m1/s1
InChIKeyDNIROCXAIITPKM-XXGFMELYSA-N
MW270.73 g/mol
LogP1.28
Rot. Bonds1

About (4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol

(4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol (PubChem CID 164603387) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is (4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol
PubChem CID164603387
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name(4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol
SMILESN[C@@H]1c2c(Cl)cccc2C[C@H]1N1CC(O)[C@H](F)C1
InChIInChI=1S/C13H16ClFN2O/c14-8-3-1-2-7-4-10(13(16)12(7)8)17-5-9(15)11(18)6-17/h1-3,9-11,13,18H,4-6,16H2/t9-,10-,11?,13+/m1/s1
InChIKeyDNIROCXAIITPKM-XXGFMELYSA-N
XLogP1.28
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol?
The IUPAC name of (4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol (CID 164603387) is (4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol is N[C@@H]1c2c(Cl)cccc2C[C@H]1N1CC(O)[C@H](F)C1.
What is the InChIKey of (4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol?
The InChIKey is DNIROCXAIITPKM-XXGFMELYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c14-8-3-1-2-7-4-10(13(16)12(7)8)17-5-9(15)11(18)6-17/h1-3,9-11,13,18H,4-6,16H2/t9-,10-,11?,13+/m1/s1.
What are the key properties of (4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol?
(4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol has a molecular weight of 270.73 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 164603387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).