ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate

C16H28N2O5 — CID 102156239

IUPACditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N1CC[C@H](N)C1=O
InChIInChI=1S/C16H28N2O5/c1-15(2,3)22-12(19)9-11(14(21)23-16(4,5)6)18-8-7-10(17)13(18)20/h10-11H,7-9,17H2,1-6H3/t10-,11-/m0/s1
InChIKeyAAJKXCUIYFYAPE-QWRGUYRKSA-N
MW328.41 g/mol
LogP0.99
Rot. Bonds4

About ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate

ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate (PubChem CID 102156239) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate
PubChem CID102156239
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N1CC[C@H](N)C1=O
InChIInChI=1S/C16H28N2O5/c1-15(2,3)22-12(19)9-11(14(21)23-16(4,5)6)18-8-7-10(17)13(18)20/h10-11H,7-9,17H2,1-6H3/t10-,11-/m0/s1
InChIKeyAAJKXCUIYFYAPE-QWRGUYRKSA-N
XLogP0.99
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate?
The IUPAC name of ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate (CID 102156239) is ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate is CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N1CC[C@H](N)C1=O.
What is the InChIKey of ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate?
The InChIKey is AAJKXCUIYFYAPE-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-15(2,3)22-12(19)9-11(14(21)23-16(4,5)6)18-8-7-10(17)13(18)20/h10-11H,7-9,17H2,1-6H3/t10-,11-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate?
ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate has a molecular weight of 328.41 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]butanedioate is sourced from PubChem (CID 102156239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).