tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate

C21H31NO4 — CID 134834979

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-7-11-18(24-14-16-12-9-8-10-13-16)17-15-25-21(5,6)22(17)19(23)26-20(2,3)4/h7-10,12-13,17-18H,1,11,14-15H2,2-6H3/t17-,18+/m0/s1
InChIKeyMYYCFRKGSPFJQD-ZWKOTPCHSA-N
MW361.48 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 134834979) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID134834979
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-7-11-18(24-14-16-12-9-8-10-13-16)17-15-25-21(5,6)22(17)19(23)26-20(2,3)4/h7-10,12-13,17-18H,1,11,14-15H2,2-6H3/t17-,18+/m0/s1
InChIKeyMYYCFRKGSPFJQD-ZWKOTPCHSA-N
XLogP4.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate (CID 134834979) is tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate is C=CC[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is MYYCFRKGSPFJQD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31NO4/c1-7-11-18(24-14-16-12-9-8-10-13-16)17-15-25-21(5,6)22(17)19(23)26-20(2,3)4/h7-10,12-13,17-18H,1,11,14-15H2,2-6H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134834979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).