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

C24H28ClFN6O4 — CID 163387875

IUPACtert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESC[C@H](COCc1cc(N)cc(F)c1)NC(=O)c1cnn2c3c(c(Cl)nc12)CCN3C(=O)OC(C)(C)C
InChIInChI=1S/C24H28ClFN6O4/c1-13(11-35-12-14-7-15(26)9-16(27)8-14)29-21(33)18-10-28-32-20(18)30-19(25)17-5-6-31(22(17)32)23(34)36-24(2,3)4/h7-10,13H,5-6,11-12,27H2,1-4H3,(H,29,33)/t13-/m1/s1
InChIKeyCUNKWXGQJBIBJC-CYBMUJFWSA-N
MW518.98 g/mol
LogP3.74
Rot. Bonds6

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

tert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (PubChem CID 163387875) has the molecular formula C24H28ClFN6O4 and a molecular weight of 518.98 g/mol. Its IUPAC name is tert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
PubChem CID163387875
Molecular FormulaC24H28ClFN6O4
Molecular Weight518.98 g/mol
Exact Mass518.18
IUPAC Nametert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESC[C@H](COCc1cc(N)cc(F)c1)NC(=O)c1cnn2c3c(c(Cl)nc12)CCN3C(=O)OC(C)(C)C
InChIInChI=1S/C24H28ClFN6O4/c1-13(11-35-12-14-7-15(26)9-16(27)8-14)29-21(33)18-10-28-32-20(18)30-19(25)17-5-6-31(22(17)32)23(34)36-24(2,3)4/h7-10,13H,5-6,11-12,27H2,1-4H3,(H,29,33)/t13-/m1/s1
InChIKeyCUNKWXGQJBIBJC-CYBMUJFWSA-N
XLogP3.74
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-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 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (CID 163387875) is tert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-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 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-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 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is C[C@H](COCc1cc(N)cc(F)c1)NC(=O)c1cnn2c3c(c(Cl)nc12)CCN3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The InChIKey is CUNKWXGQJBIBJC-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H28ClFN6O4/c1-13(11-35-12-14-7-15(26)9-16(27)8-14)29-21(33)18-10-28-32-20(18)30-19(25)17-5-6-31(22(17)32)23(34)36-24(2,3)4/h7-10,13H,5-6,11-12,27H2,1-4H3,(H,29,33)/t13-/m1/s1.
What are the key properties of tert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
tert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate has a molecular weight of 518.98 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[[(2R)-1-[(3-amino-5-fluorophenyl)methoxy]propan-2-yl]carbamoyl]-7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is sourced from PubChem (CID 163387875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).