tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate

C12H22N2O3 — CID 81001922

IUPACtert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CCC(N)=O
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)9-5-4-7-14(9)8-6-10(13)15/h9H,4-8H2,1-3H3,(H2,13,15)/t9-/m0/s1
InChIKeyIBDNVCRHCPMCGN-VIFPVBQESA-N
MW242.32 g/mol
LogP0.67
Rot. Bonds4

About tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate (PubChem CID 81001922) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
PubChem CID81001922
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CCC(N)=O
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)9-5-4-7-14(9)8-6-10(13)15/h9H,4-8H2,1-3H3,(H2,13,15)/t9-/m0/s1
InChIKeyIBDNVCRHCPMCGN-VIFPVBQESA-N
XLogP0.67
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate (CID 81001922) is tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1CCC(N)=O.
What is the InChIKey of tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate?
The InChIKey is IBDNVCRHCPMCGN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)9-5-4-7-14(9)8-6-10(13)15/h9H,4-8H2,1-3H3,(H2,13,15)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81001922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).