tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate

C12H20N4O2 — CID 134363687

IUPACtert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C2CC2)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-6-9(8-4-5-8)10(7-16)14-15-13/h8-10H,4-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyWYKKAFNITYGUDH-NXEZZACHSA-N
MW252.32 g/mol
LogP2.94
Rot. Bonds2

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

tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate (PubChem CID 134363687) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate
PubChem CID134363687
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C2CC2)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-6-9(8-4-5-8)10(7-16)14-15-13/h8-10H,4-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyWYKKAFNITYGUDH-NXEZZACHSA-N
XLogP2.94
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-azido-4-cyclopropylpyrrolidine-1-carboxylate
CID 122590806
tert-butyl 3,4-diazidopiperidine-1-carboxylate
CID 76541415
tert-butyl (3S,4R)-3-azido-4-methoxypyrrolidine-1-carboxylate
CID 92859268
tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921
tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 155797753
tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786
tert-butyl 3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 73081086
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate
CID 59587918
tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 126703589
tert-butyl (3R,4R)-3-azido-4-(methoxymethoxy)piperidine-1-carboxylate
CID 118329695

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate (CID 134363687) is tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C2CC2)[C@H](N=[N+]=[N-])C1.
What is the InChIKey of tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate?
The InChIKey is WYKKAFNITYGUDH-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-6-9(8-4-5-8)10(7-16)14-15-13/h8-10H,4-7H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134363687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).