tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate

C18H32N2O3 — CID 103772224

IUPACtert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate
SMILESCC(CC1CCCN1C(=O)OC(C)(C)C)NC1CC2CCC1O2
InChIInChI=1S/C18H32N2O3/c1-12(19-15-11-14-7-8-16(15)22-14)10-13-6-5-9-20(13)17(21)23-18(2,3)4/h12-16,19H,5-11H2,1-4H3
InChIKeyVWEKABCHPPJNMZ-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate (PubChem CID 103772224) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate
PubChem CID103772224
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nametert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate
SMILESCC(CC1CCCN1C(=O)OC(C)(C)C)NC1CC2CCC1O2
InChIInChI=1S/C18H32N2O3/c1-12(19-15-11-14-7-8-16(15)22-14)10-13-6-5-9-20(13)17(21)23-18(2,3)4/h12-16,19H,5-11H2,1-4H3
InChIKeyVWEKABCHPPJNMZ-UHFFFAOYSA-N
XLogP3.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 79540794
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CID 103723580
tert-butyl 2-[2-(4-methoxybutan-2-ylamino)propyl]pyrrolidine-1-carboxylate
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CID 103823099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate (CID 103772224) is tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate is CC(CC1CCCN1C(=O)OC(C)(C)C)NC1CC2CCC1O2.
What is the InChIKey of tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate?
The InChIKey is VWEKABCHPPJNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-12(19-15-11-14-7-8-16(15)22-14)10-13-6-5-9-20(13)17(21)23-18(2,3)4/h12-16,19H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103772224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).