(1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol

C22H29FN2O3 — CID 122445043

IUPAC(1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
SMILESCOc1ccc([C@@H](O)C(CN2CCCC2)N[C@H](CO)c2ccccc2)cc1F
InChIInChI=1S/C22H29FN2O3/c1-28-21-10-9-17(13-18(21)23)22(27)19(14-25-11-5-6-12-25)24-20(15-26)16-7-3-2-4-8-16/h2-4,7-10,13,19-20,22,24,26-27H,5-6,11-12,14-15H2,1H3/t19?,20-,22-/m1/s1
InChIKeyMYAQSAUMACKBDU-NQUCAWMESA-N
MW388.48 g/mol
LogP2.66
Rot. Bonds9

About (1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol

(1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 122445043) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is (1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
PubChem CID122445043
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Name(1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
SMILESCOc1ccc([C@@H](O)C(CN2CCCC2)N[C@H](CO)c2ccccc2)cc1F
InChIInChI=1S/C22H29FN2O3/c1-28-21-10-9-17(13-18(21)23)22(27)19(14-25-11-5-6-12-25)24-20(15-26)16-7-3-2-4-8-16/h2-4,7-10,13,19-20,22,24,26-27H,5-6,11-12,14-15H2,1H3/t19?,20-,22-/m1/s1
InChIKeyMYAQSAUMACKBDU-NQUCAWMESA-N
XLogP2.66
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of (1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol (CID 122445043) is (1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for (1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for (1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol is COc1ccc([C@@H](O)C(CN2CCCC2)N[C@H](CO)c2ccccc2)cc1F.
What is the InChIKey of (1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is MYAQSAUMACKBDU-NQUCAWMESA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-28-21-10-9-17(13-18(21)23)22(27)19(14-25-11-5-6-12-25)24-20(15-26)16-7-3-2-4-8-16/h2-4,7-10,13,19-20,22,24,26-27H,5-6,11-12,14-15H2,1H3/t19?,20-,22-/m1/s1.
What are the key properties of (1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
(1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 388.48 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-fluoro-4-methoxyphenyl)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 122445043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).