N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide

C23H34N2O3 — CID 25068074

IUPACN-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide
SMILESC=CC[C@H](CCCOCc1ccccc1)N(C(=O)C=C)N1CCC[C@H]1COC
InChIInChI=1S/C23H34N2O3/c1-4-11-21(15-10-17-28-18-20-12-7-6-8-13-20)25(23(26)5-2)24-16-9-14-22(24)19-27-3/h4-8,12-13,21-22H,1-2,9-11,14-19H2,3H3/t21-,22+/m1/s1
InChIKeyXGUIDIOEXBIFPZ-YADHBBJMSA-N
MW386.54 g/mol
LogP3.97
Rot. Bonds13

About N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide

N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide (PubChem CID 25068074) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide
PubChem CID25068074
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC NameN-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide
SMILESC=CC[C@H](CCCOCc1ccccc1)N(C(=O)C=C)N1CCC[C@H]1COC
InChIInChI=1S/C23H34N2O3/c1-4-11-21(15-10-17-28-18-20-12-7-6-8-13-20)25(23(26)5-2)24-16-9-14-22(24)19-27-3/h4-8,12-13,21-22H,1-2,9-11,14-19H2,3H3/t21-,22+/m1/s1
InChIKeyXGUIDIOEXBIFPZ-YADHBBJMSA-N
XLogP3.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide?
The IUPAC name of N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide (CID 25068074) is N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide?
The canonical SMILES for N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide is C=CC[C@H](CCCOCc1ccccc1)N(C(=O)C=C)N1CCC[C@H]1COC.
What is the InChIKey of N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide?
The InChIKey is XGUIDIOEXBIFPZ-YADHBBJMSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-4-11-21(15-10-17-28-18-20-12-7-6-8-13-20)25(23(26)5-2)24-16-9-14-22(24)19-27-3/h4-8,12-13,21-22H,1-2,9-11,14-19H2,3H3/t21-,22+/m1/s1.
What are the key properties of N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide?
N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide has a molecular weight of 386.54 g/mol, XLogP of 3.97, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-N-[(4S)-7-phenylmethoxyhept-1-en-4-yl]prop-2-enamide is sourced from PubChem (CID 25068074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).