tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate

C15H27NO5 — CID 10447597

IUPACtert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
SMILESC/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-7-8-11-12(20-15(5,6)19-11)10(9-17)16-13(18)21-14(2,3)4/h7-8,10-12,17H,9H2,1-6H3,(H,16,18)/b8-7+/t10-,11+,12+/m1/s1
InChIKeyHZKNVXJERVXKDY-CPCCPMRPSA-N
MW301.38 g/mol
LogP1.97
Rot. Bonds4

About tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate

tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate (PubChem CID 10447597) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
PubChem CID10447597
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nametert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
SMILESC/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-7-8-11-12(20-15(5,6)19-11)10(9-17)16-13(18)21-14(2,3)4/h7-8,10-12,17H,9H2,1-6H3,(H,16,18)/b8-7+/t10-,11+,12+/m1/s1
InChIKeyHZKNVXJERVXKDY-CPCCPMRPSA-N
XLogP1.97
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate is C/C=C/[C@@H]1OC(C)(C)O[C@H]1[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The InChIKey is HZKNVXJERVXKDY-CPCCPMRPSA-N. The full InChI is InChI=1S/C15H27NO5/c1-7-8-11-12(20-15(5,6)19-11)10(9-17)16-13(18)21-14(2,3)4/h7-8,10-12,17H,9H2,1-6H3,(H,16,18)/b8-7+/t10-,11+,12+/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate has a molecular weight of 301.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 10447597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).