tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate

C18H29NO5 — CID 11151950

IUPACtert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate
SMILESC=CC[C@H](C(=O)N1CCOC1=O)[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-7-8-13(15(20)19-9-10-23-17(19)22)14(11-12(2)3)16(21)24-18(4,5)6/h7,12-14H,1,8-11H2,2-6H3/t13-,14+/m0/s1
InChIKeyGKMBPVZVMHORDS-UONOGXRCSA-N
MW339.43 g/mol
LogP3.16
Rot. Bonds7

About tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate

tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate (PubChem CID 11151950) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate
PubChem CID11151950
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nametert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate
SMILESC=CC[C@H](C(=O)N1CCOC1=O)[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-7-8-13(15(20)19-9-10-23-17(19)22)14(11-12(2)3)16(21)24-18(4,5)6/h7,12-14H,1,8-11H2,2-6H3/t13-,14+/m0/s1
InChIKeyGKMBPVZVMHORDS-UONOGXRCSA-N
XLogP3.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-[(1S)-1-cyclohexylethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 101143579
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
tert-butyl 3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate;tert-butyl 4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 158150914
3-[(2R)-2-[(1S)-2-methyl-1-phenylpropyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 101143575
3-[(2S)-2-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 71425573
tert-butyl 4-methyl-2-[(2R)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylpropan-2-yl]pentanoate
CID 102516317
tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
CID 58655547
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
methyl 2-[(1R,2S)-2-ethenylcyclopentyl]-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propanoate
CID 100919296
3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 10352137
prop-2-enyl (2S,3S)-3-methyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-pyrrol-1-ylbutanoate
CID 15473947
3-non-8-enoyl-1,3-oxazolidin-2-one
CID 89302555

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate?
The IUPAC name of tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate (CID 11151950) is tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate?
The canonical SMILES for tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate is C=CC[C@H](C(=O)N1CCOC1=O)[C@@H](CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate?
The InChIKey is GKMBPVZVMHORDS-UONOGXRCSA-N. The full InChI is InChI=1S/C18H29NO5/c1-7-8-13(15(20)19-9-10-23-17(19)22)14(11-12(2)3)16(21)24-18(4,5)6/h7,12-14H,1,8-11H2,2-6H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate?
tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate has a molecular weight of 339.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate is sourced from PubChem (CID 11151950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).