(3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine

C52H72F2N6O7 — CID 158894601

IUPAC(3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1F.CN(C(=O)C[C@H](N)Cc1ccccc1F)[C@@H](CN1CCCC1)c1ccccc1.CN[C@@H](CN1CCCC1)c1ccccc1.O=CO
InChIInChI=1S/C23H30FN3O.C15H20FNO4.C13H20N2.CH2O2/c1-26(23(28)16-20(25)15-19-11-5-6-12-21(19)24)22(17-27-13-7-8-14-27)18-9-3-2-4-10-18;1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16;1-14-13(11-15-9-5-6-10-15)12-7-3-2-4-8-12;2-1-3/h2-6,9-12,20,22H,7-8,13-17,25H2,1H3;4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19);2-4,7-8,13-14H,5-6,9-11H2,1H3;1H,(H,2,3)/t20-,22+;11-;13-;/m110./s1
InChIKeyJERGHLZWBPEGNN-PLXUAJPLSA-N
MW931.18 g/mol
LogP7.86
Rot. Bonds17

About (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine

(3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine (PubChem CID 158894601) has the molecular formula C52H72F2N6O7 and a molecular weight of 931.18 g/mol. Its IUPAC name is (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name(3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine
PubChem CID158894601
Molecular FormulaC52H72F2N6O7
Molecular Weight931.18 g/mol
Exact Mass930.54
IUPAC Name(3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1F.CN(C(=O)C[C@H](N)Cc1ccccc1F)[C@@H](CN1CCCC1)c1ccccc1.CN[C@@H](CN1CCCC1)c1ccccc1.O=CO
InChIInChI=1S/C23H30FN3O.C15H20FNO4.C13H20N2.CH2O2/c1-26(23(28)16-20(25)15-19-11-5-6-12-21(19)24)22(17-27-13-7-8-14-27)18-9-3-2-4-10-18;1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16;1-14-13(11-15-9-5-6-10-15)12-7-3-2-4-8-12;2-1-3/h2-6,9-12,20,22H,7-8,13-17,25H2,1H3;4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19);2-4,7-8,13-14H,5-6,9-11H2,1H3;1H,(H,2,3)/t20-,22+;11-;13-;/m110./s1
InChIKeyJERGHLZWBPEGNN-PLXUAJPLSA-N
XLogP7.86
TPSA177.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.18
LogP ≤ 57.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine?
The IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine (CID 158894601) is (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccccc1F.CN(C(=O)C[C@H](N)Cc1ccccc1F)[C@@H](CN1CCCC1)c1ccccc1.CN[C@@H](CN1CCCC1)c1ccccc1.O=CO.
What is the InChIKey of (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine?
The InChIKey is JERGHLZWBPEGNN-PLXUAJPLSA-N. The full InChI is InChI=1S/C23H30FN3O.C15H20FNO4.C13H20N2.CH2O2/c1-26(23(28)16-20(25)15-19-11-5-6-12-21(19)24)22(17-27-13-7-8-14-27)18-9-3-2-4-10-18;1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16;1-14-13(11-15-9-5-6-10-15)12-7-3-2-4-8-12;2-1-3/h2-6,9-12,20,22H,7-8,13-17,25H2,1H3;4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19);2-4,7-8,13-14H,5-6,9-11H2,1H3;1H,(H,2,3)/t20-,22+;11-;13-;/m110./s1.
What are the key properties of (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine?
(3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine has a molecular weight of 931.18 g/mol, XLogP of 7.86, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2-fluorophenyl)-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;formic acid;(1R)-N-methyl-1-phenyl-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 158894601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).