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

C14H17ClFNO — CID 164603338

IUPAC(3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol
SMILESC[C@@H]1c2c(Cl)cccc2C[C@H]1N1C[C@@H](O)[C@@H](F)C1
InChIInChI=1S/C14H17ClFNO/c1-8-12(17-6-11(16)13(18)7-17)5-9-3-2-4-10(15)14(8)9/h2-4,8,11-13,18H,5-7H2,1H3/t8-,11-,12+,13+/m0/s1
InChIKeyRNIMJDBYHZDKHD-HWNAMQAFSA-N
MW269.75 g/mol
LogP2.38
Rot. Bonds1

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

(3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol (PubChem CID 164603338) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is (3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol
PubChem CID164603338
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name(3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol
SMILESC[C@@H]1c2c(Cl)cccc2C[C@H]1N1C[C@@H](O)[C@@H](F)C1
InChIInChI=1S/C14H17ClFNO/c1-8-12(17-6-11(16)13(18)7-17)5-9-3-2-4-10(15)14(8)9/h2-4,8,11-13,18H,5-7H2,1H3/t8-,11-,12+,13+/m0/s1
InChIKeyRNIMJDBYHZDKHD-HWNAMQAFSA-N
XLogP2.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-(3-chlorophenyl)propyl]pyrrolidin-3-ol
CID 86804138
(3R)-1-[(2R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 144577148
1-(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-ol
CID 144577159
(3S,4R)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol
CID 164603209
(3R)-1-[(1R,2R)-7-fluoro-1-methyl-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 164603258
(3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine
CID 164603346
1-[(2R)-7-chloro-6-fluoro-1-propan-2-yl-2,3-dihydro-1H-inden-2-yl]pyrrolidine
CID 164603382
(4R)-1-[(1R,2R)-1-amino-7-chloro-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol
CID 164603387
(3S)-1-[(1R,2R)-7-chloro-1-propan-2-yl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine
CID 164603400
(3R)-1-[(1R,2R)-7-fluoro-1-propan-2-yl-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 171443189
1-[(1R,2R)-7-chloro-6-fluoro-1-methyl-2,3-dihydro-1H-inden-2-yl]pyrrolidine
CID 171443197
Ethanol, 2-((5-chloro-2,3-dihydro-1H-inden-2-yl)methylamino)-
CID 21150325

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol (CID 164603338) is (3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol is C[C@@H]1c2c(Cl)cccc2C[C@H]1N1C[C@@H](O)[C@@H](F)C1.
What is the InChIKey of (3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol?
The InChIKey is RNIMJDBYHZDKHD-HWNAMQAFSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-8-12(17-6-11(16)13(18)7-17)5-9-3-2-4-10(15)14(8)9/h2-4,8,11-13,18H,5-7H2,1H3/t8-,11-,12+,13+/m0/s1.
What are the key properties of (3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol?
(3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol has a molecular weight of 269.75 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 164603338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).