tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate

C10H15N5O2 — CID 170605882

IUPACtert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N
InChIInChI=1S/C10H15N5O2/c1-10(2,3)17-9(16)15-6-7(13-14-12)4-8(15)5-11/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1
InChIKeyGEDCIWIMRPLVOV-YUMQZZPRSA-N
MW237.26 g/mol
LogP2.20
Rot. Bonds1

About tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate (PubChem CID 170605882) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate
PubChem CID170605882
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Nametert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N
InChIInChI=1S/C10H15N5O2/c1-10(2,3)17-9(16)15-6-7(13-14-12)4-8(15)5-11/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1
InChIKeyGEDCIWIMRPLVOV-YUMQZZPRSA-N
XLogP2.20
TPSA102.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S,4R)-4-azido-2-methylpyrrolidine-1-carboxylate
CID 59556056
(2R,4R)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91202469
(2R,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842622
1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435
tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 58303468
1-O-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683
1-O-tert-butyl 2-O-methyl (2S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 57298147
tert-butyl 4-azido-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate
CID 175594833
(2S,4R)-4-azido-1-propan-2-ylpyrrolidine-2-carbonitrile
CID 121353393
(2S)-1-[(2S,4S)-4-azido-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 177446714
tert-butyl 4-azido-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 175594735
tert-butyl (2S)-4-azido-2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 139261908

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate (CID 170605882) is tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N.
What is the InChIKey of tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate?
The InChIKey is GEDCIWIMRPLVOV-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H15N5O2/c1-10(2,3)17-9(16)15-6-7(13-14-12)4-8(15)5-11/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate has a molecular weight of 237.26 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 170605882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).