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

C16H20N4O5 — CID 71629655

IUPACtert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C16H20N4O5/c1-16(2,3)25-15(21)19-7-6-10(9-19)17-14-18-12-8-11(20(22)23)4-5-13(12)24-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyMHQBSPRJNIQPCT-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.16
Rot. Bonds3

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

tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 71629655) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID71629655
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Nametert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C16H20N4O5/c1-16(2,3)25-15(21)19-7-6-10(9-19)17-14-18-12-8-11(20(22)23)4-5-13(12)24-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyMHQBSPRJNIQPCT-UHFFFAOYSA-N
XLogP3.16
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
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 (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629265
tert-butyl (3S)-3-[(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629243
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 71630421
tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167617
tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171116
tert-butyl 4-(1,3-benzoxazol-2-ylamino)piperidine-1-carboxylate
CID 71629873
tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632088
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171211
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate (CID 71629655) is tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc3cc([N+](=O)[O-])ccc3o2)C1.
What is the InChIKey of tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is MHQBSPRJNIQPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-16(2,3)25-15(21)19-7-6-10(9-19)17-14-18-12-8-11(20(22)23)4-5-13(12)24-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).