(2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide

C19H27NO3 — CID 87478332

IUPAC(2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide
SMILESCC[C@H](C)[C@H]1OC(=O)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27NO3/c1-6-12(2)16-15(18(22)23-16)17(21)20-11-13-7-9-14(10-8-13)19(3,4)5/h7-10,12,15-16H,6,11H2,1-5H3,(H,20,21)/t12-,15-,16+/m0/s1
InChIKeyJGMBABQZXVRDEQ-VBNZEHGJSA-N
MW317.43 g/mol
LogP3.19
Rot. Bonds5

About (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide

(2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide (PubChem CID 87478332) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide
PubChem CID87478332
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide
SMILESCC[C@H](C)[C@H]1OC(=O)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27NO3/c1-6-12(2)16-15(18(22)23-16)17(21)20-11-13-7-9-14(10-8-13)19(3,4)5/h7-10,12,15-16H,6,11H2,1-5H3,(H,20,21)/t12-,15-,16+/m0/s1
InChIKeyJGMBABQZXVRDEQ-VBNZEHGJSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-tert-butylphenyl)methyl]-N',N'-di(propan-2-yl)oxamide
CID 155669977
(2S)-2-[(4-tert-butylphenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
CID 99829021
N-[(4-tert-butylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110793335
4-[[2-[(4-tert-butylbenzoyl)amino]propanoylamino]methyl]-N-methylbenzamide
CID 55575519
(3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide
CID 71095008
N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
N-[(4-tert-butylphenyl)methyl]-2,2-diphenylacetamide
CID 2225639
N-benzyl-2-(4-tert-butylanilino)propanamide
CID 134062813
3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
CID 115163373
(2S,5R)-5-(aminomethyl)-N-[(4-tert-butylphenyl)methyl]oxolane-2-carboxamide
CID 120785936

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide?
The IUPAC name of (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide (CID 87478332) is (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide is CC[C@H](C)[C@H]1OC(=O)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide?
The InChIKey is JGMBABQZXVRDEQ-VBNZEHGJSA-N. The full InChI is InChI=1S/C19H27NO3/c1-6-12(2)16-15(18(22)23-16)17(21)20-11-13-7-9-14(10-8-13)19(3,4)5/h7-10,12,15-16H,6,11H2,1-5H3,(H,20,21)/t12-,15-,16+/m0/s1.
What are the key properties of (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide?
(2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide is sourced from PubChem (CID 87478332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).