(2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide

C18H32N2O3 — CID 145321333

IUPAC(2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
SMILESC=C/C(=C\CC)[C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1
InChIInChI=1S/C18H32N2O3/c1-6-9-14(7-2)16(21)13(4)20-18(22)12(3)17(23-5)15-10-8-11-19-15/h7,9,12-13,15-17,19,21H,2,6,8,10-11H2,1,3-5H3,(H,20,22)/b14-9+/t12-,13-,15+,16-,17-/m1/s1
InChIKeyAZPFISJMRSJNQV-DPBJXHIESA-N
MW324.47 g/mol
LogP1.78
Rot. Bonds9

About (2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide

(2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide (PubChem CID 145321333) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is (2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
PubChem CID145321333
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name(2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
SMILESC=C/C(=C\CC)[C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1
InChIInChI=1S/C18H32N2O3/c1-6-9-14(7-2)16(21)13(4)20-18(22)12(3)17(23-5)15-10-8-11-19-15/h7,9,12-13,15-17,19,21H,2,6,8,10-11H2,1,3-5H3,(H,20,22)/b14-9+/t12-,13-,15+,16-,17-/m1/s1
InChIKeyAZPFISJMRSJNQV-DPBJXHIESA-N
XLogP1.78
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 169449920
methyl 3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
CID 118577691
(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 134516134
3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 118577568
(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 174987095
(2R,3S)-3-methoxy-2-methyl-3-[(2R)-pyrrolidin-2-yl]propanoic acid;hydrochloride
CID 138958295
(2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane
CID 145169229
(2R,3R)-3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-quinolin-2-ylpropanamide
CID 70810642
ethyl (2R,3S)-3-hydroxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
CID 101351583
2-methyl-N-(1-piperidin-2-ylethyl)butanamide
CID 43523371
methyl (3R,4R)-4-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 71251216
(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide
CID 143206440

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide?
The IUPAC name of (2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide (CID 145321333) is (2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide.
What is the SMILES notation for (2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide?
The canonical SMILES for (2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide is C=C/C(=C\CC)[C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1.
What is the InChIKey of (2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide?
The InChIKey is AZPFISJMRSJNQV-DPBJXHIESA-N. The full InChI is InChI=1S/C18H32N2O3/c1-6-9-14(7-2)16(21)13(4)20-18(22)12(3)17(23-5)15-10-8-11-19-15/h7,9,12-13,15-17,19,21H,2,6,8,10-11H2,1,3-5H3,(H,20,22)/b14-9+/t12-,13-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide?
(2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide has a molecular weight of 324.47 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide is sourced from PubChem (CID 145321333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).