tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate

C9H19N3O2 — CID 24828702

IUPACtert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N)[C@@H](N)C1
InChIInChI=1S/C9H19N3O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,10-11H2,1-3H3/t6-,7-/m0/s1
InChIKeyMOFRNGKMXMQTQR-BQBZGAKWSA-N
MW201.27 g/mol
LogP-0.11
Rot. Bonds

About tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate (PubChem CID 24828702) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate
PubChem CID24828702
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Nametert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N)[C@@H](N)C1
InChIInChI=1S/C9H19N3O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,10-11H2,1-3H3/t6-,7-/m0/s1
InChIKeyMOFRNGKMXMQTQR-BQBZGAKWSA-N
XLogP-0.11
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate (CID 24828702) is tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N)[C@@H](N)C1.
What is the InChIKey of tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate?
The InChIKey is MOFRNGKMXMQTQR-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,10-11H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate has a molecular weight of 201.27 g/mol, XLogP of -0.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate is sourced from PubChem (CID 24828702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).