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

C14H25NO4 — CID 52916322

IUPACtert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H25NO4/c1-7-8-10(11-9-17-14(5,6)18-11)15-12(16)19-13(2,3)4/h7,10-11H,1,8-9H2,2-6H3,(H,15,16)/t10-,11-/m1/s1
InChIKeyMLYICKGWEUNNET-GHMZBOCLSA-N
MW271.36 g/mol
LogP2.61
Rot. Bonds4

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

tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate (PubChem CID 52916322) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
PubChem CID52916322
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H25NO4/c1-7-8-10(11-9-17-14(5,6)18-11)15-12(16)19-13(2,3)4/h7,10-11H,1,8-9H2,2-6H3,(H,15,16)/t10-,11-/m1/s1
InChIKeyMLYICKGWEUNNET-GHMZBOCLSA-N
XLogP2.61
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.61
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

[(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
N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
CID 11264648
tert-butyl N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]methyl]carbamate
CID 21574048
tert-butyl N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R,5R)-5-methyl-2,5-dihydrofuran-2-yl]methyl]carbamate
CID 21574053
tert-butyl N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2R)-5,5-dimethyl-2H-furan-2-yl]methyl]carbamate
CID 21574061
tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 45101551
tert-butyl N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
CID 101360226
tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 166449021
tert-butyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-enyl]carbamate
CID 101362030
tert-butyl N-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl]carbamate
CID 102156797
(2,2-Dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl)methylcarbamic acid
CID 117835753
tert-Butyl ((5-allyl-2,2,-dimethyl-1,3-dioxolan-4-yl)methyl)carbamate
CID 117848875

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate (CID 52916322) is tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate is C=CC[C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
The InChIKey is MLYICKGWEUNNET-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H25NO4/c1-7-8-10(11-9-17-14(5,6)18-11)15-12(16)19-13(2,3)4/h7,10-11H,1,8-9H2,2-6H3,(H,15,16)/t10-,11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate has a molecular weight of 271.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate is sourced from PubChem (CID 52916322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).