tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate

C23H31NO5 — CID 102529015

IUPACtert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1=CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H31NO5/c1-22(2,3)29-20(25)12-11-18-13-14-27-24(15-17-9-7-6-8-10-17)21(18)19-16-26-23(4,5)28-19/h6-13,19,21H,14-16H2,1-5H3/b12-11+/t19-,21-/m1/s1
InChIKeyOVCHCNHIZMRFPX-FIUOBNDQSA-N
MW401.50 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate

tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate (PubChem CID 102529015) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate
PubChem CID102529015
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Nametert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1=CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H31NO5/c1-22(2,3)29-20(25)12-11-18-13-14-27-24(15-17-9-7-6-8-10-17)21(18)19-16-26-23(4,5)28-19/h6-13,19,21H,14-16H2,1-5H3/b12-11+/t19-,21-/m1/s1
InChIKeyOVCHCNHIZMRFPX-FIUOBNDQSA-N
XLogP3.78
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate 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-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(3R)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166707
(3S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166710
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(2-phenylethynyl)-3,7-dihydrooxazepine
CID 12166712
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(3-methoxyprop-1-ynyl)-3,7-dihydrooxazepine
CID 12166713
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 10733249
[(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 10958212

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate (CID 102529015) is tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/C1=CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate?
The InChIKey is OVCHCNHIZMRFPX-FIUOBNDQSA-N. The full InChI is InChI=1S/C23H31NO5/c1-22(2,3)29-20(25)12-11-18-13-14-27-24(15-17-9-7-6-8-10-17)21(18)19-16-26-23(4,5)28-19/h6-13,19,21H,14-16H2,1-5H3/b12-11+/t19-,21-/m1/s1.
What are the key properties of tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate?
tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate has a molecular weight of 401.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate is sourced from PubChem (CID 102529015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).