tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate

C19H26N6O6 — CID 140804142

IUPACtert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nc3nc(N4CCOCC4)oc3cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H26N6O6/c1-19(2,3)31-18(26)20-12-4-5-24(11-12)16-13(25(27)28)10-14-15(21-16)22-17(30-14)23-6-8-29-9-7-23/h10,12H,4-9,11H2,1-3H3,(H,20,26)/t12-/m1/s1
InChIKeyLFKGMSDDRIGDJY-GFCCVEGCSA-N
MW434.45 g/mol
LogP2.07
Rot. Bonds4

About tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate (PubChem CID 140804142) has the molecular formula C19H26N6O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate
PubChem CID140804142
Molecular FormulaC19H26N6O6
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Nametert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nc3nc(N4CCOCC4)oc3cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H26N6O6/c1-19(2,3)31-18(26)20-12-4-5-24(11-12)16-13(25(27)28)10-14-15(21-16)22-17(30-14)23-6-8-29-9-7-23/h10,12H,4-9,11H2,1-3H3,(H,20,26)/t12-/m1/s1
InChIKeyLFKGMSDDRIGDJY-GFCCVEGCSA-N
XLogP2.07
TPSA136.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(3R)-1-(6-amino-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate
CID 140804181
tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632088
tert-butyl N-[(3R)-1-[6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-5-yl]pyrrolidin-3-yl]carbamate
CID 140804183
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[(3S)-1-(6-amino-2-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridin-5-yl)piperidin-3-yl]carbamate
CID 140804152
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
tert-butyl N-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbamate
CID 71632159
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 163288750
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2nc3nc(N4CCOCC4)oc3cc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is LFKGMSDDRIGDJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H26N6O6/c1-19(2,3)31-18(26)20-12-4-5-24(11-12)16-13(25(27)28)10-14-15(21-16)22-17(30-14)23-6-8-29-9-7-23/h10,12H,4-9,11H2,1-3H3,(H,20,26)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 434.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2-morpholin-4-yl-6-nitro-[1,3]oxazolo[4,5-b]pyridin-5-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140804142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).