tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate

C18H24N4O5 — CID 97167617

IUPACtert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C18H24N4O5/c1-18(2,3)27-17(23)21-8-7-12(11-21)10-20(4)16-19-14-9-13(22(24)25)5-6-15(14)26-16/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m0/s1
InChIKeyRMXHONAMYOVEDY-LBPRGKRZSA-N
MW376.41 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97167617) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID97167617
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nametert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C18H24N4O5/c1-18(2,3)27-17(23)21-8-7-12(11-21)10-20(4)16-19-14-9-13(22(24)25)5-6-15(14)26-16/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m0/s1
InChIKeyRMXHONAMYOVEDY-LBPRGKRZSA-N
XLogP3.43
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (3R)-3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167632
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 71630421
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629655
tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171116
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171211
tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204
tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647120
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167565

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 97167617) is tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate is CN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RMXHONAMYOVEDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-18(2,3)27-17(23)21-8-7-12(11-21)10-20(4)16-19-14-9-13(22(24)25)5-6-15(14)26-16/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97167617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).