tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

C16H28N2O4 — CID 42956926

IUPACtert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C1CCCO1
InChIInChI=1S/C16H28N2O4/c1-11(13-8-6-10-21-13)17-14(19)12-7-5-9-18(12)15(20)22-16(2,3)4/h11-13H,5-10H2,1-4H3,(H,17,19)
InChIKeyYAFCLAUCOVVMSA-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.07
Rot. Bonds3

About tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 42956926) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID42956926
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nametert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C1CCCO1
InChIInChI=1S/C16H28N2O4/c1-11(13-8-6-10-21-13)17-14(19)12-7-5-9-18(12)15(20)22-16(2,3)4/h11-13H,5-10H2,1-4H3,(H,17,19)
InChIKeyYAFCLAUCOVVMSA-UHFFFAOYSA-N
XLogP2.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 42956926) is tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C1CCCO1.
What is the InChIKey of tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YAFCLAUCOVVMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-11(13-8-6-10-21-13)17-14(19)12-7-5-9-18(12)15(20)22-16(2,3)4/h11-13H,5-10H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(oxolan-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 42956926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).