tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

C24H26ClFN6O6 — CID 163387872

IUPACtert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESC[C@H](COCc1cc(F)cc([N+](=O)[O-])c1)NC(=O)c1cnn2c3c(c(Cl)nc12)CCN3C(=O)OC(C)(C)C
InChIInChI=1S/C24H26ClFN6O6/c1-13(11-37-12-14-7-15(26)9-16(8-14)32(35)36)28-21(33)18-10-27-31-20(18)29-19(25)17-5-6-30(22(17)31)23(34)38-24(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,28,33)/t13-/m1/s1
InChIKeyOJJBUKIYLRUBBM-CYBMUJFWSA-N
MW548.96 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (PubChem CID 163387872) has the molecular formula C24H26ClFN6O6 and a molecular weight of 548.96 g/mol. Its IUPAC name is tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
PubChem CID163387872
Molecular FormulaC24H26ClFN6O6
Molecular Weight548.96 g/mol
Exact Mass548.16
IUPAC Nametert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESC[C@H](COCc1cc(F)cc([N+](=O)[O-])c1)NC(=O)c1cnn2c3c(c(Cl)nc12)CCN3C(=O)OC(C)(C)C
InChIInChI=1S/C24H26ClFN6O6/c1-13(11-37-12-14-7-15(26)9-16(8-14)32(35)36)28-21(33)18-10-27-31-20(18)29-19(25)17-5-6-30(22(17)31)23(34)38-24(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,28,33)/t13-/m1/s1
InChIKeyOJJBUKIYLRUBBM-CYBMUJFWSA-N
XLogP4.06
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.96
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (CID 163387872) is tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is C[C@H](COCc1cc(F)cc([N+](=O)[O-])c1)NC(=O)c1cnn2c3c(c(Cl)nc12)CCN3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The InChIKey is OJJBUKIYLRUBBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H26ClFN6O6/c1-13(11-37-12-14-7-15(26)9-16(8-14)32(35)36)28-21(33)18-10-27-31-20(18)29-19(25)17-5-6-30(22(17)31)23(34)38-24(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,28,33)/t13-/m1/s1.
What are the key properties of tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate has a molecular weight of 548.96 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-10-[[(2R)-1-[(3-fluoro-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is sourced from PubChem (CID 163387872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).