tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate

C16H20N4O5 — CID 71632088

IUPACtert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C16H20N4O5/c1-16(2,3)25-15(21)17-10-6-7-19(9-10)14-18-12-8-11(20(22)23)4-5-13(12)24-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,21)
InChIKeyZAXTXRXFXXOGBQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate (PubChem CID 71632088) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
PubChem CID71632088
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Nametert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C16H20N4O5/c1-16(2,3)25-15(21)17-10-6-7-19(9-10)14-18-12-8-11(20(22)23)4-5-13(12)24-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,21)
InChIKeyZAXTXRXFXXOGBQ-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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 N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 163288750
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbamate
CID 71632159
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629655
(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 97169191
tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate
CID 140804142
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate (CID 71632088) is tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc3cc([N+](=O)[O-])ccc3o2)C1.
What is the InChIKey of tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is ZAXTXRXFXXOGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-16(2,3)25-15(21)17-10-6-7-19(9-10)14-18-12-8-11(20(22)23)4-5-13(12)24-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 348.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71632088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).