tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C15H27NO4 — CID 10979004

IUPACtert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESC=CCC[C@@H]1OC(C)(C)OC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-7-8-9-12-11(10-18-15(5,6)19-12)16-13(17)20-14(2,3)4/h7,11-12H,1,8-10H2,2-6H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyKNANYEIPZRDGGL-RYUDHWBXSA-N
MW285.38 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 10979004) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID10979004
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESC=CCC[C@@H]1OC(C)(C)OC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-7-8-9-12-11(10-18-15(5,6)19-12)16-13(17)20-14(2,3)4/h7,11-12H,1,8-10H2,2-6H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyKNANYEIPZRDGGL-RYUDHWBXSA-N
XLogP3.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4S,5R)-4-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 11219083
tert-butyl N-[(4R,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 10989765
tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate
CID 130670481
tert-butyl N-[(3R,6S)-6-ethenyloxan-3-yl]carbamate
CID 57699468
tert-butyl N-[(2R,3R,6R)-2-methyl-6-prop-2-enyloxan-3-yl]carbamate
CID 59552198
tert-butyl N-[(2S,4R,5R)-4-methyl-2-prop-2-enyl-1,3-dioxan-5-yl]carbamate
CID 59552205
tert-butyl N-[(2R,3R)-6-hydroxy-2-methyl-6-prop-2-enyloxan-3-yl]carbamate
CID 59552207
tert-butyl N-(6-ethenyloxan-3-yl)carbamate
CID 66740056
tert-butyl N-[(2R,3R,6R)-6-hydroxy-2-methyl-6-prop-2-enyloxan-3-yl]carbamate
CID 68368851
tert-butyl N-[(2R,3R)-2-methyl-6-methylideneoxan-3-yl]carbamate
CID 68368852
tert-butyl N-[(4R,5S)-2,2-dimethyl-4-[(E)-pentadec-2-enyl]-1,3-dioxan-5-yl]carbamate
CID 69704309
tert-butyl N-[(2R)-6-hydroxy-2-methyl-6-prop-2-enyloxan-3-yl]carbamate
CID 89003188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 10979004) is tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is C=CCC[C@@H]1OC(C)(C)OC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is KNANYEIPZRDGGL-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H27NO4/c1-7-8-9-12-11(10-18-15(5,6)19-12)16-13(17)20-14(2,3)4/h7,11-12H,1,8-10H2,2-6H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 285.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S)-4-but-3-enyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 10979004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).