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

C19H33NO4 — CID 170132322

IUPACtert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C2CC2CCCC2(C)OCCO2)C1
InChIInChI=1S/C19H33NO4/c1-18(2,3)24-17(21)20-9-7-15(13-20)16-12-14(16)6-5-8-19(4)22-10-11-23-19/h14-16H,5-13H2,1-4H3/t14?,15-,16?/m1/s1
InChIKeyPGQVHNRMELPSFL-HWOWSKLDSA-N
MW339.48 g/mol
LogP3.81
Rot. Bonds5

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

tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate (PubChem CID 170132322) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate
PubChem CID170132322
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Nametert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C2CC2CCCC2(C)OCCO2)C1
InChIInChI=1S/C19H33NO4/c1-18(2,3)24-17(21)20-9-7-15(13-20)16-12-14(16)6-5-8-19(4)22-10-11-23-19/h14-16H,5-13H2,1-4H3/t14?,15-,16?/m1/s1
InChIKeyPGQVHNRMELPSFL-HWOWSKLDSA-N
XLogP3.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate (CID 170132322) is tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C2CC2CCCC2(C)OCCO2)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate?
The InChIKey is PGQVHNRMELPSFL-HWOWSKLDSA-N. The full InChI is InChI=1S/C19H33NO4/c1-18(2,3)24-17(21)20-9-7-15(13-20)16-12-14(16)6-5-8-19(4)22-10-11-23-19/h14-16H,5-13H2,1-4H3/t14?,15-,16?/m1/s1.
What are the key properties of tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170132322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).