1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one

C17H30N2O4 — CID 158624697

IUPAC1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one
SMILESC/C=C\[C@@H]1C[C@H](C(C)=O)N(C)[C@H]1C(N)C(=O)COC(C)OCC
InChIInChI=1S/C17H30N2O4/c1-6-8-13-9-14(11(3)20)19(5)17(13)16(18)15(21)10-23-12(4)22-7-2/h6,8,12-14,16-17H,7,9-10,18H2,1-5H3/b8-6-/t12?,13-,14-,16?,17-/m1/s1
InChIKeySXKYHNPEQOOBLA-DFCWWFTBSA-N
MW326.44 g/mol
LogP1.14
Rot. Bonds9

About 1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one

1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one (PubChem CID 158624697) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one
PubChem CID158624697
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one
SMILESC/C=C\[C@@H]1C[C@H](C(C)=O)N(C)[C@H]1C(N)C(=O)COC(C)OCC
InChIInChI=1S/C17H30N2O4/c1-6-8-13-9-14(11(3)20)19(5)17(13)16(18)15(21)10-23-12(4)22-7-2/h6,8,12-14,16-17H,7,9-10,18H2,1-5H3/b8-6-/t12?,13-,14-,16?,17-/m1/s1
InChIKeySXKYHNPEQOOBLA-DFCWWFTBSA-N
XLogP1.14
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one?
The IUPAC name of 1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one (CID 158624697) is 1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one.
What is the SMILES notation for 1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one?
The canonical SMILES for 1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one is C/C=C\[C@@H]1C[C@H](C(C)=O)N(C)[C@H]1C(N)C(=O)COC(C)OCC.
What is the InChIKey of 1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one?
The InChIKey is SXKYHNPEQOOBLA-DFCWWFTBSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-6-8-13-9-14(11(3)20)19(5)17(13)16(18)15(21)10-23-12(4)22-7-2/h6,8,12-14,16-17H,7,9-10,18H2,1-5H3/b8-6-/t12?,13-,14-,16?,17-/m1/s1.
What are the key properties of 1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one?
1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one has a molecular weight of 326.44 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-5-acetyl-1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-1-amino-3-(1-ethoxyethoxy)propan-2-one is sourced from PubChem (CID 158624697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).