(2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one

C19H30FN3O2 — CID 129044119

IUPAC(2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
SMILESCO[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1CN(C)CCc1ccc(F)cc1
InChIInChI=1S/C19H30FN3O2/c1-14(25-3)18(21)19(24)23-11-4-5-17(23)13-22(2)12-10-15-6-8-16(20)9-7-15/h6-9,14,17-18H,4-5,10-13,21H2,1-3H3/t14-,17+,18+/m1/s1
InChIKeyKFIOEEGLEQUPBQ-JLSDUUJJSA-N
MW351.47 g/mol
LogP1.65
Rot. Bonds8

About (2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one

(2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one (PubChem CID 129044119) has the molecular formula C19H30FN3O2 and a molecular weight of 351.47 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
PubChem CID129044119
Molecular FormulaC19H30FN3O2
Molecular Weight351.47 g/mol
Exact Mass351.23
IUPAC Name(2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
SMILESCO[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1CN(C)CCc1ccc(F)cc1
InChIInChI=1S/C19H30FN3O2/c1-14(25-3)18(21)19(24)23-11-4-5-17(23)13-22(2)12-10-15-6-8-16(20)9-7-15/h6-9,14,17-18H,4-5,10-13,21H2,1-3H3/t14-,17+,18+/m1/s1
InChIKeyKFIOEEGLEQUPBQ-JLSDUUJJSA-N
XLogP1.65
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one?
The IUPAC name of (2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one (CID 129044119) is (2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one?
The canonical SMILES for (2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one is CO[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1CN(C)CCc1ccc(F)cc1.
What is the InChIKey of (2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one?
The InChIKey is KFIOEEGLEQUPBQ-JLSDUUJJSA-N. The full InChI is InChI=1S/C19H30FN3O2/c1-14(25-3)18(21)19(24)23-11-4-5-17(23)13-22(2)12-10-15-6-8-16(20)9-7-15/h6-9,14,17-18H,4-5,10-13,21H2,1-3H3/t14-,17+,18+/m1/s1.
What are the key properties of (2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one?
(2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one has a molecular weight of 351.47 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 129044119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).