tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C15H25NO5 — CID 134864011

IUPACtert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=C[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-7-9(17)11-12-10(19-15(5,6)20-12)8-16(11)13(18)21-14(2,3)4/h7,9-12,17H,1,8H2,2-6H3/t9-,10+,11+,12+/m0/s1
InChIKeyCMXNTHITDAFTDV-IRCOFANPSA-N
MW299.37 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 134864011) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID134864011
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nametert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=C[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-7-9(17)11-12-10(19-15(5,6)20-12)8-16(11)13(18)21-14(2,3)4/h7,9-12,17H,1,8H2,2-6H3/t9-,10+,11+,12+/m0/s1
InChIKeyCMXNTHITDAFTDV-IRCOFANPSA-N
XLogP1.67
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
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 (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 134864011) is tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is C=C[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is CMXNTHITDAFTDV-IRCOFANPSA-N. The full InChI is InChI=1S/C15H25NO5/c1-7-9(17)11-12-10(19-15(5,6)20-12)8-16(11)13(18)21-14(2,3)4/h7,9-12,17H,1,8H2,2-6H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,6aR)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 134864011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).