tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate

C22H27ClN4O3 — CID 171098175

IUPACtert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C)C[C@@H](OCc3ccccc3)CN2c2cc(Cl)nnc21
InChIInChI=1S/C22H27ClN4O3/c1-21(2,3)30-20(28)26-14-22(4)11-16(29-13-15-8-6-5-7-9-15)12-27(22)17-10-18(23)24-25-19(17)26/h5-10,16H,11-14H2,1-4H3/t16-,22-/m1/s1
InChIKeyQXBREGQGQDQERM-OPAMFIHVSA-N
MW430.94 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate

tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate (PubChem CID 171098175) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
PubChem CID171098175
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Nametert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C)C[C@@H](OCc3ccccc3)CN2c2cc(Cl)nnc21
InChIInChI=1S/C22H27ClN4O3/c1-21(2,3)30-20(28)26-14-22(4)11-16(29-13-15-8-6-5-7-9-15)12-27(22)17-10-18(23)24-25-19(17)26/h5-10,16H,11-14H2,1-4H3/t16-,22-/m1/s1
InChIKeyQXBREGQGQDQERM-OPAMFIHVSA-N
XLogP4.44
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate with MolForge

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Related Compounds

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CID 171098258
2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate
CID 152707496
tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098381
tert-butyl 3-(2-hydroxypropan-2-yl)-5-phenylmethoxypiperidine-1-carboxylate
CID 156701929
tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
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tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 11953306
(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 70052326
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
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tert-butyl (7R)-7-methyl-2-phenylmethoxy-8-oxa-5-azaspiro[3.5]nonane-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The IUPAC name of tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate (CID 171098175) is tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate.
What is the SMILES notation for tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The canonical SMILES for tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate is CC(C)(C)OC(=O)N1C[C@@]2(C)C[C@@H](OCc3ccccc3)CN2c2cc(Cl)nnc21.
What is the InChIKey of tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The InChIKey is QXBREGQGQDQERM-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-21(2,3)30-20(28)26-14-22(4)11-16(29-13-15-8-6-5-7-9-15)12-27(22)17-10-18(23)24-25-19(17)26/h5-10,16H,11-14H2,1-4H3/t16-,22-/m1/s1.
What are the key properties of tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate has a molecular weight of 430.94 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate is sourced from PubChem (CID 171098175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).