tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate

C19H35NO4 — CID 146608497

IUPACtert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(CCCCC1(C)OCCO1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H35NO4/c1-15(8-6-7-10-19(5)22-12-13-23-19)16-9-11-20(14-16)17(21)24-18(2,3)4/h15-16H,6-14H2,1-5H3/t15?,16-/m1/s1
InChIKeyAMYCKYNAUBYWIY-OEMAIJDKSA-N
MW341.49 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 146608497) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate
PubChem CID146608497
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Nametert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(CCCCC1(C)OCCO1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H35NO4/c1-15(8-6-7-10-19(5)22-12-13-23-19)16-9-11-20(14-16)17(21)24-18(2,3)4/h15-16H,6-14H2,1-5H3/t15?,16-/m1/s1
InChIKeyAMYCKYNAUBYWIY-OEMAIJDKSA-N
XLogP4.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate (CID 146608497) is tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate is CC(CCCCC1(C)OCCO1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AMYCKYNAUBYWIY-OEMAIJDKSA-N. The full InChI is InChI=1S/C19H35NO4/c1-15(8-6-7-10-19(5)22-12-13-23-19)16-9-11-20(14-16)17(21)24-18(2,3)4/h15-16H,6-14H2,1-5H3/t15?,16-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 341.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-(2-methyl-1,3-dioxolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146608497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).