(3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid

C15H25NO7 — CID 11544493

IUPAC(3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@@H]1O[C@H](C(=O)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H25NO7/c1-7(16-13(19)23-14(2,3)4)8-9-10(11(20-8)12(17)18)22-15(5,6)21-9/h7-11H,1-6H3,(H,16,19)(H,17,18)/t7-,8-,9-,10-,11-/m0/s1
InChIKeyQZTBNHLSGWOTNB-QHZLYTNSSA-N
MW331.37 g/mol
LogP1.27
Rot. Bonds3

About (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid

(3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid (PubChem CID 11544493) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid
PubChem CID11544493
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name(3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@@H]1O[C@H](C(=O)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H25NO7/c1-7(16-13(19)23-14(2,3)4)8-9-10(11(20-8)12(17)18)22-15(5,6)21-9/h7-11H,1-6H3,(H,16,19)(H,17,18)/t7-,8-,9-,10-,11-/m0/s1
InChIKeyQZTBNHLSGWOTNB-QHZLYTNSSA-N
XLogP1.27
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid?
The IUPAC name of (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid (CID 11544493) is (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid.
What is the SMILES notation for (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid?
The canonical SMILES for (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)[C@@H]1O[C@H](C(=O)O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid?
The InChIKey is QZTBNHLSGWOTNB-QHZLYTNSSA-N. The full InChI is InChI=1S/C15H25NO7/c1-7(16-13(19)23-14(2,3)4)8-9-10(11(20-8)12(17)18)22-15(5,6)21-9/h7-11H,1-6H3,(H,16,19)(H,17,18)/t7-,8-,9-,10-,11-/m0/s1.
What are the key properties of (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid?
(3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aS)-2,2-dimethyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid is sourced from PubChem (CID 11544493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).