(E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide

C27H29NO3 — CID 11441413

IUPAC(E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide
SMILESCON(C)C(=O)/C=C/[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO3/c1-22(19-20-26(29)28(2)30-3)21-31-27(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-20,22H,21H2,1-3H3/b20-19+/t22-/m1/s1
InChIKeyFSRSIMFABZUNFX-YVHXKWHWSA-N
MW415.53 g/mol
LogP5.21
Rot. Bonds9

About (E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide

(E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide (PubChem CID 11441413) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide.

Molecular Properties

Compound Name(E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide
PubChem CID11441413
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide
SMILESCON(C)C(=O)/C=C/[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO3/c1-22(19-20-26(29)28(2)30-3)21-31-27(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-20,22H,21H2,1-3H3/b20-19+/t22-/m1/s1
InChIKeyFSRSIMFABZUNFX-YVHXKWHWSA-N
XLogP5.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide?
The IUPAC name of (E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide (CID 11441413) is (E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide.
What is the SMILES notation for (E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide?
The canonical SMILES for (E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide is CON(C)C(=O)/C=C/[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide?
The InChIKey is FSRSIMFABZUNFX-YVHXKWHWSA-N. The full InChI is InChI=1S/C27H29NO3/c1-22(19-20-26(29)28(2)30-3)21-31-27(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-20,22H,21H2,1-3H3/b20-19+/t22-/m1/s1.
What are the key properties of (E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide?
(E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide has a molecular weight of 415.53 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-N-methoxy-N,4-dimethyl-5-trityloxypent-2-enamide is sourced from PubChem (CID 11441413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).