tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

C21H31NO4 — CID 11187572

IUPACtert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@H]1[C@@H](COCc2ccccc2)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-7-11-17-18(15-24-14-16-12-9-8-10-13-16)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
InChIKeyOOYYNOPGYDDGAV-ZWKOTPCHSA-N
MW361.48 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11187572) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
PubChem CID11187572
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@H]1[C@@H](COCc2ccccc2)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-7-11-17-18(15-24-14-16-12-9-8-10-13-16)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
InChIKeyOOYYNOPGYDDGAV-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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Related Compounds

5-[(Benzyloxy)methyl]-1,3-oxazolidin-2-one
CID 2771944
Mlv 6976
CID 65882
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
Benzyl 6-oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate
CID 22147363
Dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
CID 2829026
(1R,2S)-2-(benzyloxy)-7-oxa-5-aza-bicyclo[3.2.1]octan-6-one
CID 24901100
Ephedroxane
CID 161171
Mlv 3076
CID 128596
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4R-cis)-
CID 3064674
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4S-trans)-
CID 3064675

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (CID 11187572) is tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is C=CC[C@H]1[C@@H](COCc2ccccc2)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OOYYNOPGYDDGAV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31NO4/c1-7-11-17-18(15-24-14-16-12-9-8-10-13-16)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,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-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,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11187572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).