tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate

C18H31NO4 — CID 58730359

IUPACtert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate
SMILESC=CC[C@@]1(C)C[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C18H31NO4/c1-8-9-18(7)11-14(22-15(18)20)13(10-12(2)3)19-16(21)23-17(4,5)6/h8,12-14H,1,9-11H2,2-7H3,(H,19,21)/t13-,14-,18-/m0/s1
InChIKeyFZYBWEZMWNFYGT-DEYYWGMASA-N
MW325.45 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate

tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate (PubChem CID 58730359) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate
PubChem CID58730359
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate
SMILESC=CC[C@@]1(C)C[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C18H31NO4/c1-8-9-18(7)11-14(22-15(18)20)13(10-12(2)3)19-16(21)23-17(4,5)6/h8,12-14H,1,9-11H2,2-7H3,(H,19,21)/t13-,14-,18-/m0/s1
InChIKeyFZYBWEZMWNFYGT-DEYYWGMASA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 158711010
tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate
CID 68546548
tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate
CID 87490293
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 22874089
tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate
CID 176679697
tert-butyl N-[(1E,2S)-4-methyl-1-(2-oxooxolan-3-ylidene)pentan-2-yl]carbamate
CID 71812869
tert-butyl N-[(2S)-4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxetan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 24849148
tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
CID 54702790
tert-butyl N-[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
CID 54678471
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
CID 71726823
tert-butyl N-[(2S)-1-hydroxy-4-methyl-1-(5-oxo-2H-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate
CID 69462751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate (CID 58730359) is tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate is C=CC[C@@]1(C)C[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate?
The InChIKey is FZYBWEZMWNFYGT-DEYYWGMASA-N. The full InChI is InChI=1S/C18H31NO4/c1-8-9-18(7)11-14(22-15(18)20)13(10-12(2)3)19-16(21)23-17(4,5)6/h8,12-14H,1,9-11H2,2-7H3,(H,19,21)/t13-,14-,18-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate?
tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate has a molecular weight of 325.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate is sourced from PubChem (CID 58730359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).