(E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide

C18H25NO3 — CID 52915280

IUPAC(E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(NC(=O)/C=C/C2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C18H25NO3/c1-18(2,3)13-5-7-14(8-6-13)19-17(22)9-4-12-10-15(20)16(21)11-12/h4-9,12,15-16,20-21H,10-11H2,1-3H3,(H,19,22)/b9-4+/t12?,15-,16+
InChIKeyYRHFVXAOXCLHRN-VJTWLAMBSA-N
MW303.40 g/mol
LogP2.61
Rot. Bonds3

About (E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide

(E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide (PubChem CID 52915280) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide
PubChem CID52915280
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(NC(=O)/C=C/C2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C18H25NO3/c1-18(2,3)13-5-7-14(8-6-13)19-17(22)9-4-12-10-15(20)16(21)11-12/h4-9,12,15-16,20-21H,10-11H2,1-3H3,(H,19,22)/b9-4+/t12?,15-,16+
InChIKeyYRHFVXAOXCLHRN-VJTWLAMBSA-N
XLogP2.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide (CID 52915280) is (E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide is CC(C)(C)c1ccc(NC(=O)/C=C/C2C[C@@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of (E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide?
The InChIKey is YRHFVXAOXCLHRN-VJTWLAMBSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2,3)13-5-7-14(8-6-13)19-17(22)9-4-12-10-15(20)16(21)11-12/h4-9,12,15-16,20-21H,10-11H2,1-3H3,(H,19,22)/b9-4+/t12?,15-,16+.
What are the key properties of (E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide?
(E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide has a molecular weight of 303.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-tert-butylphenyl)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enamide is sourced from PubChem (CID 52915280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).