tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate

C17H29NO6 — CID 71021095

IUPACtert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(=O)[C@H]1CC(OCC2COC(C)(C)O2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-11(19)14-7-12(8-18(14)15(20)24-16(2,3)4)21-9-13-10-22-17(5,6)23-13/h12-14H,7-10H2,1-6H3/t12?,13?,14-/m1/s1
InChIKeyCRMNCKRSEXAFQD-JXQTWKCFSA-N
MW343.42 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 71021095) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate
PubChem CID71021095
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Nametert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(=O)[C@H]1CC(OCC2COC(C)(C)O2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-11(19)14-7-12(8-18(14)15(20)24-16(2,3)4)21-9-13-10-22-17(5,6)23-13/h12-14H,7-10H2,1-6H3/t12?,13?,14-/m1/s1
InChIKeyCRMNCKRSEXAFQD-JXQTWKCFSA-N
XLogP2.12
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate (CID 71021095) is tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate is CC(=O)[C@H]1CC(OCC2COC(C)(C)O2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is CRMNCKRSEXAFQD-JXQTWKCFSA-N. The full InChI is InChI=1S/C17H29NO6/c1-11(19)14-7-12(8-18(14)15(20)24-16(2,3)4)21-9-13-10-22-17(5,6)23-13/h12-14H,7-10H2,1-6H3/t12?,13?,14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-acetyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71021095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).