tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C15H22N4O4 — CID 71646778

IUPACtert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1ncccc1[N+](=O)[O-])[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)18-9-7-11(10-18)17(4)13-12(19(21)22)6-5-8-16-13/h5-6,8,11H,7,9-10H2,1-4H3/t11-/m0/s1
InChIKeyWJZDBICSUSUAID-NSHDSACASA-N
MW322.37 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 71646778) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID71646778
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Nametert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1ncccc1[N+](=O)[O-])[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)18-9-7-11(10-18)17(4)13-12(19(21)22)6-5-8-16-13/h5-6,8,11H,7,9-10H2,1-4H3/t11-/m0/s1
InChIKeyWJZDBICSUSUAID-NSHDSACASA-N
XLogP2.44
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085
tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97171882
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049
tert-butyl 3-[1H-imidazo[4,5-b]pyridin-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647129
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl (3R)-3-[methyl-(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 71646612
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 71646778) is tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is CN(c1ncccc1[N+](=O)[O-])[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is WJZDBICSUSUAID-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)18-9-7-11(10-18)17(4)13-12(19(21)22)6-5-8-16-13/h5-6,8,11H,7,9-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 322.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71646778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).