tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate

C14H25NO5 — CID 11414981

IUPACtert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate
SMILESC=C[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H25NO5/c1-7-9(16)11(10-8-18-14(5,6)19-10)15-12(17)20-13(2,3)4/h7,9-11,16H,1,8H2,2-6H3,(H,15,17)/t9-,10+,11-/m0/s1
InChIKeyPXCCGEKPPWQLPF-AXFHLTTASA-N
MW287.36 g/mol
LogP1.58
Rot. Bonds4

About tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate

tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate (PubChem CID 11414981) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate
PubChem CID11414981
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nametert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate
SMILESC=C[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H25NO5/c1-7-9(16)11(10-8-18-14(5,6)19-10)15-12(17)20-13(2,3)4/h7,9-11,16H,1,8H2,2-6H3,(H,15,17)/t9-,10+,11-/m0/s1
InChIKeyPXCCGEKPPWQLPF-AXFHLTTASA-N
XLogP1.58
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] acetate
CID 11209680
tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 52916322
tert-butyl N-(4-hydroxy-2-prop-2-enyloxolan-3-yl)carbamate
CID 69593339
tert-butyl N-[(1R,2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxypropyl]carbamate
CID 9973014
tert-butyl N-[(1R)-1-[(4R,5S)-5-ethenyl-2-oxo-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 10423418
tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 10447597
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 11254266
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
CID 11482288
[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] methyl carbonate
CID 16110150
tert-butyl N-[(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)hex-5-en-2-yl]carbamate
CID 50901756
tert-butyl N-[(2R,3S,4R)-1,3,4-trihydroxyhex-5-en-2-yl]carbamate
CID 101568656
tert-butyl N-[(3aR,4R,5S,7aS)-5-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 101802561

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate (CID 11414981) is tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate is C=C[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate?
The InChIKey is PXCCGEKPPWQLPF-AXFHLTTASA-N. The full InChI is InChI=1S/C14H25NO5/c1-7-9(16)11(10-8-18-14(5,6)19-10)15-12(17)20-13(2,3)4/h7,9-11,16H,1,8H2,2-6H3,(H,15,17)/t9-,10+,11-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate?
tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-enyl]carbamate is sourced from PubChem (CID 11414981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).