(3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine

C14H21FN2O2S — CID 72912547

IUPAC(3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)C[C@@H]1N
InChIInChI=1S/C14H21FN2O2S/c1-2-3-12-8-17(9-14(12)16)20(18,19)10-11-4-6-13(15)7-5-11/h4-7,12,14H,2-3,8-10,16H2,1H3/t12-,14-/m0/s1
InChIKeySAEZGGNVVYJYCU-JSGCOSHPSA-N
MW300.40 g/mol
LogP1.71
Rot. Bonds5

About (3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine

(3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine (PubChem CID 72912547) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is (3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine
PubChem CID72912547
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name(3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)C[C@@H]1N
InChIInChI=1S/C14H21FN2O2S/c1-2-3-12-8-17(9-14(12)16)20(18,19)10-11-4-6-13(15)7-5-11/h4-7,12,14H,2-3,8-10,16H2,1H3/t12-,14-/m0/s1
InChIKeySAEZGGNVVYJYCU-JSGCOSHPSA-N
XLogP1.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine (CID 72912547) is (3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine is CCC[C@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)C[C@@H]1N.
What is the InChIKey of (3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine?
The InChIKey is SAEZGGNVVYJYCU-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-2-3-12-8-17(9-14(12)16)20(18,19)10-11-4-6-13(15)7-5-11/h4-7,12,14H,2-3,8-10,16H2,1H3/t12-,14-/m0/s1.
What are the key properties of (3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine?
(3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine has a molecular weight of 300.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine is sourced from PubChem (CID 72912547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).